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ENAMINE-ZINC02597468

 MMsINC code: MMs01252223
Type: Neutral
Formula: C13H12FN3O
SMILES:   Fc1ccc(cc1)-c1nn(cc1CO)CCC#N
InChI:   InChI=1/C13H12FN3O/c14-12-4-2-10(3-5-12)13-11(9-18)8-17(16-13)7-1-6-15/h2-5,8,18H,1,7,9H2

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Potential Energy
Epot(MMFF94)=38.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.257 g/mol  logS: -2.4354  SlogP: 2.62798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610501  Sterimol/B1: 2.18614  Sterimol/B2: 2.8771  Sterimol/B3: 3.83158
  Sterimol/B4: 7.55642  Sterimol/L: 15.1327 
 
 Surface and Volume Properties
  Accessible surface: 472.159  Positive charged surface: 281.601  Negative charged surface: 190.558  Volume: 230.75
  Hydrophobic surface: 305.223  Hydrophilic surface: 166.936
 
 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.