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PUBCHEM-ZINC04828736

 MMsINC code: MMs03176448
Type: Neutral
Formula: C13H11FN4O3
SMILES:   Fc1ccc(NC(=O)NNc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H11FN4O3/c14-9-1-3-10(4-2-9)15-13(19)17-16-11-5-7-12(8-6-11)18(20)21/h1-8,16H,(H2,15,17,19)

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Potential Energy
Epot(MMFF94)=90.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.254 g/mol  logS: -4.03455  SlogP: 2.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00804882  Sterimol/B1: 2.26026  Sterimol/B2: 2.40295  Sterimol/B3: 2.83067
  Sterimol/B4: 5.10119  Sterimol/L: 17.8032 
 
 Surface and Volume Properties
  Accessible surface: 500.055  Positive charged surface: 220.824  Negative charged surface: 279.231  Volume: 246.75
  Hydrophobic surface: 341.427  Hydrophilic surface: 158.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.