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KEYORGANICS-ZINC01391055

 MMsINC code: MMs02099653
Type: Neutral
Formula: C12H11FN4O
SMILES:   Fc1nc(NNC(=O)Nc2ccccc2)ccc1
InChI:   InChI=1/C12H11FN4O/c13-10-7-4-8-11(15-10)16-17-12(18)14-9-5-2-1-3-6-9/h1-8H,(H,15,16)(H2,14,17,18)

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Potential Energy
Epot(MMFF94)=57.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.245 g/mol  logS: -2.6087  SlogP: 2.3693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124564  Sterimol/B1: 2.50021  Sterimol/B2: 2.65727  Sterimol/B3: 3.50137
  Sterimol/B4: 3.92832  Sterimol/L: 16.1185 
 
 Surface and Volume Properties
  Accessible surface: 460.798  Positive charged surface: 246.303  Negative charged surface: 214.495  Volume: 224.125
  Hydrophobic surface: 340.487  Hydrophilic surface: 120.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.