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NCID-ZINC01580140

 MMsINC code: MMs02237798
Type: Neutral
Formula: C12H9N3O3
SMILES:   Oc1cc2N(C3=NC(=O)NC(=O)C3=Cc2cc1)C
InChI:   InChI=1/C12H9N3O3/c1-15-9-5-7(16)3-2-6(9)4-8-10(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)=20.6331 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: 0.0106851  Sterimol/B1: 1.969  Sterimol/B2: 2.15807  Sterimol/B3: 2.51665
  Sterimol/B4: 7.02936  Sterimol/L: 12.7845 
 
 Surface and Volume Properties
  Accessible surface: 412.023  Positive charged surface: 254.437  Negative charged surface: 157.587  Volume: 208.625
  Hydrophobic surface: 212.012  Hydrophilic surface: 200.011
 
 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.