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ENAMINE-ZINC03184960

 MMsINC code: MMs01299061
Type: Neutral
Formula: C9H6ClF3N2O
SMILES:   Cl\C(=C/Nc1ncccc1)\C(=O)C(F)(F)F
InChI:   InChI=1/C9H6ClF3N2O/c10-6(8(16)9(11,12)13)5-15-7-3-1-2-4-14-7/h1-5H,(H,14,15)/b6-5-

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Potential Energy
Epot(MMFF94)=67.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.607 g/mol  logS: -2.7522  SlogP: 3.2339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0139637  Sterimol/B1: 2.56161  Sterimol/B2: 2.6373  Sterimol/B3: 2.63982
  Sterimol/B4: 6.28072  Sterimol/L: 12.509 
 
 Surface and Volume Properties
  Accessible surface: 399.89  Positive charged surface: 141.094  Negative charged surface: 258.795  Volume: 188.875
  Hydrophobic surface: 226.72  Hydrophilic surface: 173.17
 
 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


MMs01299062
ENAMINE-ZINC03184960