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CHEMBRIDGE-ZINC00106945

 MMsINC code: MMs00588532
Type: Neutral
Formula: C13H12N2O2
SMILES:   O(C(=O)c1n(c2c(c1)cccc2)CC#N)CC
InChI:   InChI=1/C13H12N2O2/c1-2-17-13(16)12-9-10-5-3-4-6-11(10)15(12)8-7-14/h3-6,9H,2,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.80802  SlogP: 2.60798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351666  Sterimol/B1: 2.43512  Sterimol/B2: 4.09725  Sterimol/B3: 4.18986
  Sterimol/B4: 4.76826  Sterimol/L: 14.2775 
 
 Surface and Volume Properties
  Accessible surface: 443.072  Positive charged surface: 245.962  Negative charged surface: 191.698  Volume: 223.375
  Hydrophobic surface: 304.825  Hydrophilic surface: 138.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.