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IFLAB-ZINC04175675

 MMsINC code: MMs02025984
Type: Neutral
Formula: C15H14ClF3N2O2
SMILES:   Clc1ccc(NC(=O)C2N(CCC2)\C=C\C(=O)C(F)(F)F)cc1
InChI:   InChI=1/C15H14ClF3N2O2/c16-10-3-5-11(6-4-10)20-14(23)12-2-1-8-21(12)9-7-13(22)15(17,18)19/h3-7,9,12H,1-2,8H2,(H,20,23)/b9-7+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=111.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.736 g/mol  logS: -4.45844  SlogP: 3.8079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809133  Sterimol/B1: 2.42872  Sterimol/B2: 4.85586  Sterimol/B3: 5.22912
  Sterimol/B4: 5.91437  Sterimol/L: 15.6777 
 
 Surface and Volume Properties
  Accessible surface: 561.8  Positive charged surface: 246.899  Negative charged surface: 314.901  Volume: 284.375
  Hydrophobic surface: 381.515  Hydrophilic surface: 180.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.