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PUBCHEM-ZINC06535322

 MMsINC code: MMs03786454
Type: Neutral
Formula: C12H8N4O2
SMILES:   Oc1ccc(cc1)C(=O)C1=NC=NC2=NC=NC12
InChI:   InChI=1/C12H8N4O2/c17-8-3-1-7(2-4-8)11(18)9-10-12(15-5-13-9)16-6-14-10/h1-6,10,17H/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.222 g/mol  logS: -3.29044  SlogP: 0.8668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365236  Sterimol/B1: 2.52217  Sterimol/B2: 3.03519  Sterimol/B3: 3.04274
  Sterimol/B4: 6.34834  Sterimol/L: 13.1847 
 
 Surface and Volume Properties
  Accessible surface: 426.372  Positive charged surface: 266.117  Negative charged surface: 160.255  Volume: 208.375
  Hydrophobic surface: 205.665  Hydrophilic surface: 220.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.