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NCID-ZINC01565907

 MMsINC code: MMs02227349
Type: Neutral
Formula: C15H10N2O2
SMILES:   OC1N2C(=Nc3c1cccc3)C(=O)c1c2cccc1
InChI:   InChI=1/C15H10N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8,15,19H/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.257 g/mol  logS: -3.65395  SlogP: 2.5195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106776  Sterimol/B1: 2.39552  Sterimol/B2: 2.89401  Sterimol/B3: 3.23576
  Sterimol/B4: 5.72687  Sterimol/L: 14.229 
 
 Surface and Volume Properties
  Accessible surface: 443.329  Positive charged surface: 237.562  Negative charged surface: 205.767  Volume: 230.25
  Hydrophobic surface: 336.994  Hydrophilic surface: 106.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.