logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBLOCK-ZINC03623831

 MMsINC code: MMs00538633
Type: Neutral
Formula: C9H13N7O
SMILES:   O=C(NCCN)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C9H13N7O/c10-1-2-12-6(17)3-16-5-15-7-8(11)13-4-14-9(7)16/h4-5H,1-3,10H2,(H,12,17)(H2,11,13,14)

Download   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)=33.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.251 g/mol  logS: -1.26202  SlogP: -1.2502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617315  Sterimol/B1: 2.51753  Sterimol/B2: 2.89231  Sterimol/B3: 3.65213
  Sterimol/B4: 6.64646  Sterimol/L: 15.4928 
 
 Surface and Volume Properties
  Accessible surface: 461.376  Positive charged surface: 375.337  Negative charged surface: 86.0399  Volume: 214.75
  Hydrophobic surface: 194.306  Hydrophilic surface: 267.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00538634
CHEMBLOCK-ZINC03623831