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ENAMINE-ZINC03182529

 MMsINC code: MMs01298152
Type: Neutral
Formula: C10H8ClF3N2O
SMILES:   Cl\C(=C/Nc1ncccc1C)\C(=O)C(F)(F)F
InChI:   InChI=1/C10H8ClF3N2O/c1-6-3-2-4-15-9(6)16-5-7(11)8(17)10(12,13)14/h2-5H,1H3,(H,15,16)/b7-5-

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Potential Energy
Epot(MMFF94)=75.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.634 g/mol  logS: -2.91267  SlogP: 3.54232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0166781  Sterimol/B1: 1.969  Sterimol/B2: 2.595  Sterimol/B3: 2.6667
  Sterimol/B4: 6.78257  Sterimol/L: 13.2599 
 
 Surface and Volume Properties
  Accessible surface: 428.976  Positive charged surface: 173.107  Negative charged surface: 255.869  Volume: 203.25
  Hydrophobic surface: 276.033  Hydrophilic surface: 152.943
 
 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


MMs01298153
ENAMINE-ZINC03182529