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PUBCHEM-ZINC06188259

 MMsINC code: MMs03589503
Type: Tautomer
Formula: C10H6ClF3N4O
SMILES:   Clc1ccccc1N=NC1C(=NNC1=O)C(F)(F)F
InChI:   InChI=1/C10H6ClF3N4O/c11-5-3-1-2-4-6(5)15-16-7-8(10(12,13)14)17-18-9(7)19/h1-4,7H,(H,18,19)/b16-15+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=71.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.632 g/mol  logS: -4.13055  SlogP: 3.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782366  Sterimol/B1: 2.43997  Sterimol/B2: 2.6632  Sterimol/B3: 4.15785
  Sterimol/B4: 6.0434  Sterimol/L: 12.3867 
 
 Surface and Volume Properties
  Accessible surface: 453.569  Positive charged surface: 161.823  Negative charged surface: 291.746  Volume: 213.25
  Hydrophobic surface: 239.008  Hydrophilic surface: 214.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03589502
PUBCHEM-ZINC06188259