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PUBCHEM-ZINC06188259

 MMsINC code: MMs03589502
Type: Neutral
Formula: C10H6ClF3N4O
SMILES:   Clc1ccccc1N=Nc1c([nH]nc1O)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/h1-4H,(H2,17,18,19)/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.632 g/mol  logS: -3.60679  SlogP: 4.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130058  Sterimol/B1: 2.54806  Sterimol/B2: 2.62801  Sterimol/B3: 2.64634
  Sterimol/B4: 6.49253  Sterimol/L: 13.089 
 
 Surface and Volume Properties
  Accessible surface: 444  Positive charged surface: 165.658  Negative charged surface: 278.342  Volume: 213.75
  Hydrophobic surface: 226.378  Hydrophilic surface: 217.622
 
 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


MMs03589503
PUBCHEM-ZINC06188259