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NCID-ZINC01762276

 MMsINC code: MMs02368019
Type: Neutral
Formula: C15H12N2O
SMILES:   Oc1c(n[nH]c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C15H12N2O/c18-15-13(11-7-3-1-4-8-11)16-17-14(15)12-9-5-2-6-10-12/h1-10,18H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.274 g/mol  logS: -4.24933  SlogP: 3.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506522  Sterimol/B1: 2.89737  Sterimol/B2: 2.97968  Sterimol/B3: 3.00484
  Sterimol/B4: 4.6905  Sterimol/L: 15.3707 
 
 Surface and Volume Properties
  Accessible surface: 462.982  Positive charged surface: 256.39  Negative charged surface: 206.591  Volume: 234
  Hydrophobic surface: 370.696  Hydrophilic surface: 92.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.