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ENAMINE-ZINC03182546

 MMsINC code: MMs01298158
Type: Neutral
Formula: C9H5Cl2F3N2O
SMILES:   Clc1ccc(nc1)N\C=C(/Cl)\C(=O)C(F)(F)F
InChI:   InChI=1/C9H5Cl2F3N2O/c10-5-1-2-7(15-3-5)16-4-6(11)8(17)9(12,13)14/h1-4H,(H,15,16)/b6-4-

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Potential Energy
Epot(MMFF94)=78.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.052 g/mol  logS: -3.48649  SlogP: 3.8873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0111357  Sterimol/B1: 2.53042  Sterimol/B2: 2.5653  Sterimol/B3: 2.69414
  Sterimol/B4: 5.33751  Sterimol/L: 14.6157 
 
 Surface and Volume Properties
  Accessible surface: 428.684  Positive charged surface: 125.547  Negative charged surface: 303.137  Volume: 201.625
  Hydrophobic surface: 256.335  Hydrophilic surface: 172.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01298159
ENAMINE-ZINC03182546