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NCID-ZINC01658081

 MMsINC code: MMs02296078
Type: Neutral
Formula: C15H13FN4O
SMILES:   Fc1ccc(cc1)CNN1C(=NNC1=O)c1ccccc1
InChI:   InChI=1/C15H13FN4O/c16-13-8-6-11(7-9-13)10-17-20-14(18-19-15(20)21)12-4-2-1-3-5-12/h1-9,17H,10H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=106.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.294 g/mol  logS: -3.76925  SlogP: 2.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254802  Sterimol/B1: 2.47016  Sterimol/B2: 2.53742  Sterimol/B3: 3.01245
  Sterimol/B4: 8.57052  Sterimol/L: 13.8418 
 
 Surface and Volume Properties
  Accessible surface: 488.613  Positive charged surface: 243.9  Negative charged surface: 244.714  Volume: 258.875
  Hydrophobic surface: 356.259  Hydrophilic surface: 132.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.