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PUBCHEM-ZINC06557423

 MMsINC code: MMs03795304
Type: Neutral
Formula: C12H8N4O2
SMILES:   Oc1ccc(cc1)C=1NC2=NC=NC(=O)C2=NC=1
InChI:   InChI=1/C12H8N4O2/c17-8-3-1-7(2-4-8)9-5-13-10-11(16-9)14-6-15-12(10)18/h1-6,17H,(H,14,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.222 g/mol  logS: -3.09142  SlogP: 0.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00227414  Sterimol/B1: 2.1401  Sterimol/B2: 2.151  Sterimol/B3: 2.71557
  Sterimol/B4: 5.05968  Sterimol/L: 14.1145 
 
 Surface and Volume Properties
  Accessible surface: 416.443  Positive charged surface: 249.352  Negative charged surface: 167.091  Volume: 207.875
  Hydrophobic surface: 204.634  Hydrophilic surface: 211.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.