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IBS-ZINC04898289

 MMsINC code: MMs01905837
Type: Neutral
Formula: C12H12FN3O
SMILES:   Fc1ccc(cc1)\C=C\C=C\C=N/NC(=O)N
InChI:   InChI=1/C12H12FN3O/c13-11-7-5-10(6-8-11)4-2-1-3-9-15-16-12(14)17/h1-9H,(H3,14,16,17)/b3-1+,4-2+,15-9-

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Potential Energy
Epot(MMFF94)=40.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.246 g/mol  logS: -3.65098  SlogP: 2.0492  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.79103e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 2.95844
  Sterimol/B4: 5.34047  Sterimol/L: 16.7184 
 
 Surface and Volume Properties
  Accessible surface: 470.514  Positive charged surface: 250.252  Negative charged surface: 220.263  Volume: 222.25
  Hydrophobic surface: 303.248  Hydrophilic surface: 167.266
 
 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.