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ENAMINE-ZINC04867747

 MMsINC code: MMs01560145
Type: Tautomer
Formula: C10H7F3N2O3
SMILES:   FC(F)(F)C(=O)\C=C/Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H7F3N2O3/c11-10(12,13)9(16)5-6-14-7-1-3-8(4-2-7)15(17)18/h1-6,14H/b6-5-

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Potential Energy
Epot(MMFF94)=95.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.171 g/mol  logS: -3.65848  SlogP: 3.0717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0104872  Sterimol/B1: 2.43738  Sterimol/B2: 2.56326  Sterimol/B3: 2.66142
  Sterimol/B4: 4.87626  Sterimol/L: 14.3675 
 
 Surface and Volume Properties
  Accessible surface: 426.572  Positive charged surface: 127.409  Negative charged surface: 299.163  Volume: 196.875
  Hydrophobic surface: 199.736  Hydrophilic surface: 226.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01560144
ENAMINE-ZINC04867747