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KEYORGANICS-ZINC01405209

 MMsINC code: MMs02108929
Type: Neutral
Formula: C15H10ClF3N4
SMILES:   Clc1ccc(cc1)-c1nnnn1Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H10ClF3N4/c16-13-6-4-11(5-7-13)14-20-21-22-23(14)9-10-2-1-3-12(8-10)15(17,18)19/h1-8H,9H2

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Potential Energy
Epot(MMFF94)=85.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.72 g/mol  logS: -5.47387  SlogP: 4.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093807  Sterimol/B1: 2.34689  Sterimol/B2: 3.84583  Sterimol/B3: 5.01589
  Sterimol/B4: 5.47668  Sterimol/L: 16.0237 
 
 Surface and Volume Properties
  Accessible surface: 525.479  Positive charged surface: 172.848  Negative charged surface: 318.769  Volume: 272.75
  Hydrophobic surface: 384.429  Hydrophilic surface: 141.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.