Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
ACROSORGANICS-ZINC04261903
MMsINC code: MMs00016997
Type:
Neutral
Formula:
C
1
0
H
1
4
N
4
O
1
1
P
2
SMILES:
P(OCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O)(OP(O)(O)=O)(O)=O
InChI:
InChI=1/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/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)=-55.3373 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 428.187 g/mol
logS: -0.18989
SlogP: -3.9131
Reactive groups: 0
Topological Properties
Globularity: 0.0575091
Sterimol/B1: 2.11856
Sterimol/B2: 4.55227
Sterimol/B3: 4.95199
Sterimol/B4: 6.18183
Sterimol/L: 17.6522
Surface and Volume Properties
Accessible surface: 612.985
Positive charged surface: 368.895
Negative charged surface: 244.09
Volume: 302.75
Hydrophobic surface: 155.981
Hydrophilic surface: 457.004
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 12
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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:
Ions/Tautomers related molecules
MMs00016998
ACROSORGANICS-ZINC04261903