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PUBCHEM-ZINC04973764

 MMsINC code: MMs03186843
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(N)cc1
InChI:   InChI=1/C17H14N2O2/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(19-15)11-3-5-12(18)6-4-11/h2-9H,18H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -4.5328  SlogP: 3.49062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0031202  Sterimol/B1: 2.11229  Sterimol/B2: 2.51224  Sterimol/B3: 3.84966
  Sterimol/B4: 6.85191  Sterimol/L: 15.8942 
 
 Surface and Volume Properties
  Accessible surface: 512.63  Positive charged surface: 289.737  Negative charged surface: 211.709  Volume: 267.625
  Hydrophobic surface: 342.846  Hydrophilic surface: 169.784
 
 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


MMs03186844
PUBCHEM-ZINC04973764