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ENAMINE-ZINC03413213

 MMsINC code: MMs01427193
Type: Neutral
Formula: C14H13N3O2
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC#N
InChI:   InChI=1/C14H13N3O2/c1-10-13(14(18)19-9-8-15)11(2)17(16-10)12-6-4-3-5-7-12/h3-7H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=68.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.92467  SlogP: 2.16952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812825  Sterimol/B1: 2.32447  Sterimol/B2: 2.8652  Sterimol/B3: 5.08737
  Sterimol/B4: 6.70172  Sterimol/L: 15.3232 
 
 Surface and Volume Properties
  Accessible surface: 502.731  Positive charged surface: 273.506  Negative charged surface: 229.225  Volume: 249.25
  Hydrophobic surface: 356.361  Hydrophilic surface: 146.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.