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APOLLO-ZINC04277474

 MMsINC code: MMs00057709
Type: Neutral
Formula: C7H8N6O2
SMILES:   O=[N+]([O-])c1c2[nH]nc(N)c2c(NN)cc1
InChI:   InChI=1/C7H8N6O2/c8-7-5-3(10-9)1-2-4(13(14)15)6(5)11-12-7/h1-2,10H,9H2,(H3,8,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.181 g/mol  logS: -2.19078  SlogP: 0.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00590801  Sterimol/B1: 2.097  Sterimol/B2: 2.20546  Sterimol/B3: 2.43308
  Sterimol/B4: 6.50554  Sterimol/L: 11.0535 
 
 Surface and Volume Properties
  Accessible surface: 367.077  Positive charged surface: 193.922  Negative charged surface: 167.312  Volume: 167.375
  Hydrophobic surface: 92.872  Hydrophilic surface: 274.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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.