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NCID-ZINC04715041

 MMsINC code: MMs02395981
Type: Neutral
Formula: C12H12FN3O
SMILES:   Fc1ccc(cc1)CCC=1N=C(NC(=O)C=1)N
InChI:   InChI=1/C12H12FN3O/c13-9-4-1-8(2-5-9)3-6-10-7-11(17)16-12(14)15-10/h1-2,4-5,7H,3,6H2,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-7.07081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.246 g/mol  logS: -2.91888  SlogP: 1.08667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250718  Sterimol/B1: 2.42867  Sterimol/B2: 3.14501  Sterimol/B3: 3.3093
  Sterimol/B4: 5.18339  Sterimol/L: 14.2332 
 
 Surface and Volume Properties
  Accessible surface: 447.242  Positive charged surface: 264.097  Negative charged surface: 183.145  Volume: 212.75
  Hydrophobic surface: 280.634  Hydrophilic surface: 166.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.