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ENAMINE-ZINC03195884

 MMsINC code: MMs01302883
Type: Neutral
Formula: C12H8ClF3N2O
SMILES:   Clc1n(nc(C)c1C=O)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C12H8ClF3N2O/c1-7-10(6-19)11(13)18(17-7)9-4-2-3-8(5-9)12(14,15)16/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=76.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.656 g/mol  logS: -3.96039  SlogP: 3.97692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0395546  Sterimol/B1: 2.48475  Sterimol/B2: 2.51319  Sterimol/B3: 3.70909
  Sterimol/B4: 6.60168  Sterimol/L: 13.2107 
 
 Surface and Volume Properties
  Accessible surface: 450.903  Positive charged surface: 167.739  Negative charged surface: 283.164  Volume: 225.125
  Hydrophobic surface: 279.996  Hydrophilic surface: 170.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.