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ENAMINE-ZINC03892261

 MMsINC code: MMs01530046
Type: Neutral
Formula: C15H12N2O2
SMILES:   OC(=O)CNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C15H12N2O2/c18-14(19)9-16-15-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)15/h1-8H,9H2,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -3.6124  SlogP: 2.8845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549304  Sterimol/B1: 2.54954  Sterimol/B2: 3.0787  Sterimol/B3: 3.7179
  Sterimol/B4: 8.51049  Sterimol/L: 12.1539 
 
 Surface and Volume Properties
  Accessible surface: 453.03  Positive charged surface: 255.543  Negative charged surface: 190.086  Volume: 235.875
  Hydrophobic surface: 309.131  Hydrophilic surface: 143.899
 
 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


MMs01530047
ENAMINE-ZINC03892261