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CHEMDIV-ZINC03664720

 MMsINC code: MMs00916017
Type: Neutral
Formula: C8H7N7O
SMILES:   O=C(Nc1c2n[nH]nc2c2n[nH]nc2c1)C
InChI:   InChI=1/C8H7N7O/c1-3(16)9-4-2-5-7(12-14-10-5)8-6(4)11-15-13-8/h2H,1H3,(H,9,16)(H,10,12,14)(H,11,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.192 g/mol  logS: -1.13789  SlogP: 0.1876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199433  Sterimol/B1: 2.37472  Sterimol/B2: 2.47795  Sterimol/B3: 3.93278
  Sterimol/B4: 5.86898  Sterimol/L: 11.7579 
 
 Surface and Volume Properties
  Accessible surface: 384.551  Positive charged surface: 227.852  Negative charged surface: 156.699  Volume: 176
  Hydrophobic surface: 115.459  Hydrophilic surface: 269.092
 
 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
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Ions/Tautomers related molecules: no related molecules available.