Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC04633058
MMsINC code: MMs02392316
Type:
Ionized
Formula:
C
2
0
H
1
7
Cl
2
N
7
O
6
-2
SMILES:
Clc1cc(cc(Cl)c1NCCc1nc2c(nc1)N=C(NC2=O)N)C(=O)NC(CCC(=O)[O-]
)C(=O)[O-]
InChI:
InChI=1/C20H19Cl2N7O6/c21-10-5-8(17(32)27-12(19(34)35)1-2-13(30)31)6-11(22)14(10)24-4-3-9-7-25-16-15(26-9)18(33)29-20(23)28-16/h5-7,12,24H,1-4H2,(H,27,32)(H,30,31)(H,34,35)(H3,23,25,28,29,33)/p-2/t12-/m0/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
format file
Drug Similarity
|
Similarity to PDB ligands
This browser does not support Java Applets.
Get the latest Java Plug-in here
.
download 2D Mol File
download 3D Mol File
Potential Energy
Epot(MMFF94)=90.5843 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 522.305 g/mol
logS: -4.07629
SlogP: -1.49403
Reactive groups: 0
Topological Properties
Globularity: 0.0379663
Sterimol/B1: 3.51096
Sterimol/B2: 5.07199
Sterimol/B3: 5.97929
Sterimol/B4: 6.10153
Sterimol/L: 22.3287
Surface and Volume Properties
Accessible surface: 756.116
Positive charged surface: 384.519
Negative charged surface: 371.597
Volume: 419.25
Hydrophobic surface: 322.397
Hydrophilic surface: 433.719
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Acid groups: 4
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs02392315
NCID-ZINC04633058