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ENAMINE-ZINC03168527

 MMsINC code: MMs01293466
Type: Neutral
Formula: C9H6BrF3N2O
SMILES:   Br\C(=C/Nc1ncccc1)\C(=O)C(F)(F)F
InChI:   InChI=1/C9H6BrF3N2O/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)=68.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.058 g/mol  logS: -3.08045  SlogP: 3.39  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0139628  Sterimol/B1: 2.56137  Sterimol/B2: 2.63735  Sterimol/B3: 2.63978
  Sterimol/B4: 6.54404  Sterimol/L: 12.5136 
 
 Surface and Volume Properties
  Accessible surface: 414.035  Positive charged surface: 135.787  Negative charged surface: 278.248  Volume: 199.25
  Hydrophobic surface: 246.434  Hydrophilic surface: 167.601
 
 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


MMs01293467
ENAMINE-ZINC03168527