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PUBCHEM-ZINC03651692

 MMsINC code: MMs03034231
Type: Neutral
Formula: C12H9N3O3
SMILES:   Oc1cc2C=C3C(=NC(=O)NC3=O)N(c2cc1)C
InChI:   InChI=1/C12H9N3O3/c1-15-9-3-2-7(16)4-6(9)5-8-10(15)13-12(18)14-11(8)17/h2-5,16H,1H3,(H,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -2.61629  SlogP: 0.8737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106159  Sterimol/B1: 1.969  Sterimol/B2: 2.06074  Sterimol/B3: 2.50671
  Sterimol/B4: 7.33359  Sterimol/L: 12.9612 
 
 Surface and Volume Properties
  Accessible surface: 412.315  Positive charged surface: 253.101  Negative charged surface: 159.214  Volume: 206.375
  Hydrophobic surface: 212.023  Hydrophilic surface: 200.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.