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PUBCHEM-ZINC05401783

 MMsINC code: MMs03258204
Type: Neutral
Formula: C11H10FN3O
SMILES:   Fc1cc(ccc1)C(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C11H10FN3O/c1-7-5-10(15-14-7)13-11(16)8-3-2-4-9(12)6-8/h2-6H,1H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=33.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.219 g/mol  logS: -2.71054  SlogP: 2.10952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00477095  Sterimol/B1: 2.10152  Sterimol/B2: 2.51182  Sterimol/B3: 2.93555
  Sterimol/B4: 4.69794  Sterimol/L: 14.5167 
 
 Surface and Volume Properties
  Accessible surface: 420.242  Positive charged surface: 224.652  Negative charged surface: 195.59  Volume: 197.5
  Hydrophobic surface: 300.83  Hydrophilic surface: 119.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.