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NCID-ZINC05812755

 MMsINC code: MMs02501759
Type: Neutral
Formula: C15H14N2O2
SMILES:   O=C1NC(=O)C2C1CC(c1c2[nH]c2c1cccc2)C
InChI:   InChI=1/C15H14N2O2/c1-7-6-9-12(15(19)17-14(9)18)13-11(7)8-4-2-3-5-10(8)16-13/h2-5,7,9,12,16H,6H2,1H3,(H,17,18,19)/t7-,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -3.10335  SlogP: 2.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595059  Sterimol/B1: 2.41944  Sterimol/B2: 2.51625  Sterimol/B3: 3.46491
  Sterimol/B4: 7.65722  Sterimol/L: 13.0009 
 
 Surface and Volume Properties
  Accessible surface: 437.253  Positive charged surface: 254.755  Negative charged surface: 177.967  Volume: 234.75
  Hydrophobic surface: 275.315  Hydrophilic surface: 161.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.