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NCID-ZINC01687792

 MMsINC code: MMs02320459
Type: Tautomer
Formula: C6H2ClF3N4
SMILES:   Clc1nc(c2nc[nH]c2n1)C(F)(F)F
InChI:   InChI=1/C6H2ClF3N4/c7-5-13-3(6(8,9)10)2-4(14-5)12-1-11-2/h1H,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=40.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.557 g/mol  logS: -4.01744  SlogP: 2.3366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414572  Sterimol/B1: 2.15214  Sterimol/B2: 2.71176  Sterimol/B3: 2.81876
  Sterimol/B4: 6.95242  Sterimol/L: 9.36354 
 
 Surface and Volume Properties
  Accessible surface: 344.637  Positive charged surface: 133.549  Negative charged surface: 211.088  Volume: 146.625
  Hydrophobic surface: 157.736  Hydrophilic surface: 186.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02320458
NCID-ZINC01687792