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CHEMDIV-ZINC03913210

 MMsINC code: MMs00921351
Type: Neutral
Formula: C16H14N2O2
SMILES:   O=C1N(C(=O)C2C1C1CC2CC1)c1ccc(cc1)C#N
InChI:   InChI=1/C16H14N2O2/c17-8-9-1-5-12(6-2-9)18-15(19)13-10-3-4-11(7-10)14(13)16(18)20/h1-2,5-6,10-11,13-14H,3-4,7H2/t10-,11+,13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -3.87702  SlogP: 2.09378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115525  Sterimol/B1: 2.71705  Sterimol/B2: 3.46365  Sterimol/B3: 4.15041
  Sterimol/B4: 5.16747  Sterimol/L: 14.716 
 
 Surface and Volume Properties
  Accessible surface: 463.776  Positive charged surface: 265.617  Negative charged surface: 198.158  Volume: 248.25
  Hydrophobic surface: 322.452  Hydrophilic surface: 141.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.