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ENAMINE-ZINC06582627

 MMsINC code: MMs01677216
Type: Neutral
Formula: C14H12F3N5O
SMILES:   FC(F)(F)c1cc(ccc1)-c1nn(nn1)Cc1c(noc1C)C
InChI:   InChI=1/C14H12F3N5O/c1-8-12(9(2)23-20-8)7-22-19-13(18-21-22)10-4-3-5-11(6-10)14(15,16)17/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.278 g/mol  logS: -4.01271  SlogP: 3.58994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549478  Sterimol/B1: 2.05232  Sterimol/B2: 3.30732  Sterimol/B3: 3.75275
  Sterimol/B4: 7.15554  Sterimol/L: 15.0251 
 
 Surface and Volume Properties
  Accessible surface: 520.677  Positive charged surface: 221.488  Negative charged surface: 299.189  Volume: 268.75
  Hydrophobic surface: 326.886  Hydrophilic surface: 193.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.