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NCID-ZINC05461294

 MMsINC code: MMs02463913
Type: Neutral
Formula: C13H14N2O2
SMILES:   Oc1c2N=CCN(C\C=C/C)C(=O)c2ccc1
InChI:   InChI=1/C13H14N2O2/c1-2-3-8-15-9-7-14-12-10(13(15)17)5-4-6-11(12)16/h2-7,16H,8-9H2,1H3/b3-2-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.19538  SlogP: 2.1264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749131  Sterimol/B1: 2.10283  Sterimol/B2: 3.5931  Sterimol/B3: 4.0822
  Sterimol/B4: 5.98608  Sterimol/L: 12.9072 
 
 Surface and Volume Properties
  Accessible surface: 445.477  Positive charged surface: 297.774  Negative charged surface: 147.702  Volume: 225.375
  Hydrophobic surface: 304.441  Hydrophilic surface: 141.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.