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ASINEX-ZINC00343088

 MMsINC code: MMs00121457
Type: Neutral
Formula: C9H12N8
SMILES:   n1c(nc(nc1NN)NN)Nc1ccccc1
InChI:   InChI=1/C9H12N8/c10-16-8-13-7(14-9(15-8)17-11)12-6-4-2-1-3-5-6/h1-5H,10-11H2,(H3,12,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.251 g/mol  logS: -3.27736  SlogP: 0.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343865  Sterimol/B1: 2.80198  Sterimol/B2: 2.80796  Sterimol/B3: 4.5861
  Sterimol/B4: 4.73584  Sterimol/L: 13.908 
 
 Surface and Volume Properties
  Accessible surface: 457.246  Positive charged surface: 308.449  Negative charged surface: 148.797  Volume: 211.125
  Hydrophobic surface: 184.951  Hydrophilic surface: 272.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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
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Ions/Tautomers related molecules: no related molecules available.