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NCID-ZINC01692549

 MMsINC code: MMs02324220
Type: Neutral
Formula: C7H4ClF3N4
SMILES:   Clc1nc(nc2n(cnc12)C)C(F)(F)F
InChI:   InChI=1/C7H4ClF3N4/c1-15-2-12-3-4(8)13-6(7(9,10)11)14-5(3)15/h2H,1H3

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Potential Energy
Epot(MMFF94)=67.0498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.584 g/mol  logS: -3.29987  SlogP: 2.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039051  Sterimol/B1: 2.35599  Sterimol/B2: 2.43374  Sterimol/B3: 2.76546
  Sterimol/B4: 7.2457  Sterimol/L: 10.4564 
 
 Surface and Volume Properties
  Accessible surface: 381.395  Positive charged surface: 172.431  Negative charged surface: 208.964  Volume: 165.875
  Hydrophobic surface: 212.565  Hydrophilic surface: 168.83
 
 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.