Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC05104500
MMsINC code: MMs02440821
Type:
Ionized
Formula:
C
1
4
H
1
7
N
6
O
6
-
SMILES:
O1C(C(=O)NCC(OCC)=O)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:
InChI=1/C14H17N6O6/c1-2-25-6(21)3-16-13(24)10-8(22)9(23)14(26-10)20-5-19-7-11(15)17-4-18-12(7)20/h4-5,8-10,14,22H,2-3H2,1H3,(H,16,24)(H2,15,17,18)/q-1/t8-,9+,10+,14-/m1/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)=58.4512 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 365.326 g/mol
logS: -2.14469
SlogP: -1.7593
Reactive groups: 1
Topological Properties
Globularity: 0.0328012
Sterimol/B1: 3.17716
Sterimol/B2: 3.30583
Sterimol/B3: 4.01387
Sterimol/B4: 6.33375
Sterimol/L: 19.1765
Surface and Volume Properties
Accessible surface: 597.672
Positive charged surface: 423.787
Negative charged surface: 173.885
Volume: 307.5
Hydrophobic surface: 275.243
Hydrophilic surface: 322.429
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Acid groups: 1
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs02440820
NCID-ZINC05104500