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IFLAB-ZINC04107433

 MMsINC code: MMs02016759
Type: Neutral
Formula: C14H9FN4O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1oc(nn1)-c1ncccc1
InChI:   InChI=1/C14H9FN4O2/c15-10-5-3-4-9(8-10)12(20)17-14-19-18-13(21-14)11-6-1-2-7-16-11/h1-8H,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=61.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.25 g/mol  logS: -4.92928  SlogP: 2.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.57531e-07  Sterimol/B1: 2.10002  Sterimol/B2: 2.10048  Sterimol/B3: 3.09263
  Sterimol/B4: 4.99857  Sterimol/L: 17.578 
 
 Surface and Volume Properties
  Accessible surface: 500.898  Positive charged surface: 261.117  Negative charged surface: 239.782  Volume: 245.125
  Hydrophobic surface: 358.105  Hydrophilic surface: 142.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.