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MAYBRIDGE-ZINC00093814

 MMsINC code: MMs02130720
Type: Neutral
Formula: C15H10F4N4
SMILES:   Fc1ccc(cc1)Cn1nc(nn1)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H10F4N4/c16-13-6-4-10(5-7-13)9-23-21-14(20-22-23)11-2-1-3-12(8-11)15(17,18)19/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.265 g/mol  logS: -5.03456  SlogP: 4.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856616  Sterimol/B1: 2.53477  Sterimol/B2: 3.59016  Sterimol/B3: 4.42212
  Sterimol/B4: 5.87665  Sterimol/L: 15.2017 
 
 Surface and Volume Properties
  Accessible surface: 520.493  Positive charged surface: 208.747  Negative charged surface: 311.745  Volume: 261.5
  Hydrophobic surface: 349.404  Hydrophilic surface: 171.089
 
 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.