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PUBCHEM-ZINC01372659

 MMsINC code: MMs02800242
Type: Neutral
Formula: C14H12FN5
SMILES:   Fc1ccc(cc1)Cn1nc(nn1)-c1ccc(N)cc1
InChI:   InChI=1/C14H12FN5/c15-12-5-1-10(2-6-12)9-20-18-14(17-19-20)11-3-7-13(16)8-4-11/h1-8H,9,16H2

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Potential Energy
Epot(MMFF94)=71.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.283 g/mol  logS: -3.69889  SlogP: 2.3761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719273  Sterimol/B1: 3.20727  Sterimol/B2: 3.36654  Sterimol/B3: 4.24093
  Sterimol/B4: 5.33073  Sterimol/L: 15.2209 
 
 Surface and Volume Properties
  Accessible surface: 496.589  Positive charged surface: 272.667  Negative charged surface: 223.922  Volume: 248.875
  Hydrophobic surface: 366.864  Hydrophilic surface: 129.725
 
 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.