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PUBCHEM-ZINC05626312

 MMsINC code: MMs03328700
Type: Neutral
Formula: C10H7F3N4O
SMILES:   FC(F)(F)c1ccccc1N=Nc1c[nH]nc1O
InChI:   InChI=1/C10H7F3N4O/c11-10(12,13)6-3-1-2-4-7(6)15-16-8-5-14-17-9(8)18/h1-5H,(H2,14,17,18)/b16-15+

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Potential Energy
Epot(MMFF94)=54.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.187 g/mol  logS: -2.71958  SlogP: 3.861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140528  Sterimol/B1: 2.55644  Sterimol/B2: 2.71831  Sterimol/B3: 3.46363
  Sterimol/B4: 5.4864  Sterimol/L: 12.8458 
 
 Surface and Volume Properties
  Accessible surface: 428.046  Positive charged surface: 183.103  Negative charged surface: 244.943  Volume: 198.375
  Hydrophobic surface: 179.64  Hydrophilic surface: 248.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03328701
PUBCHEM-ZINC05626312