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ASINEX-ZINC00031303

 MMsINC code: MMs00060412
Type: Neutral
Formula: C14H8N2O
SMILES:   O=C1c2c(-c3[nH]nc4c3c1ccc4)cccc2
InChI:   InChI=1/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.231 g/mol  logS: -4.49009  SlogP: 2.7743  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.98803e-07  Sterimol/B1: 2.09727  Sterimol/B2: 2.09862  Sterimol/B3: 3.96691
  Sterimol/B4: 5.297  Sterimol/L: 12.2002 
 
 Surface and Volume Properties
  Accessible surface: 398.296  Positive charged surface: 202.911  Negative charged surface: 189.85  Volume: 203
  Hydrophobic surface: 285.125  Hydrophilic surface: 113.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.