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ENAMINE-ZINC05937853

 MMsINC code: MMs01646868
Type: Neutral
Formula: C17H14F2N4O
SMILES:   FC(F)Oc1cc(ccc1)/C(=N\Nc1nncc2c1cccc2)/C
InChI:   InChI=1/C17H14F2N4O/c1-11(12-6-4-7-14(9-12)24-17(18)19)21-23-16-15-8-3-2-5-13(15)10-20-22-16/h2-10,17H,1H3,(H,22,23)/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.322 g/mol  logS: -4.37114  SlogP: 4.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00589448  Sterimol/B1: 2.10444  Sterimol/B2: 2.63696  Sterimol/B3: 2.63936
  Sterimol/B4: 7.60103  Sterimol/L: 16.9671 
 
 Surface and Volume Properties
  Accessible surface: 554.998  Positive charged surface: 282.453  Negative charged surface: 261.909  Volume: 293.75
  Hydrophobic surface: 402.971  Hydrophilic surface: 152.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.