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CHEMDIV-ZINC06821631

 MMsINC code: MMs01044103
Type: Neutral
Formula: C16H12FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H12FN3O2/c17-13-8-6-11(7-9-13)10-18-14(21)16-20-19-15(22-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.289 g/mol  logS: -5.39274  SlogP: 3.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032531  Sterimol/B1: 3.61752  Sterimol/B2: 3.62074  Sterimol/B3: 3.63195
  Sterimol/B4: 4.40007  Sterimol/L: 18.5337 
 
 Surface and Volume Properties
  Accessible surface: 548.438  Positive charged surface: 275.884  Negative charged surface: 272.555  Volume: 268
  Hydrophobic surface: 416.425  Hydrophilic surface: 132.013
 
 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.