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ASINEX-ZINC01225131

 MMsINC code: MMs00233140
Type: Neutral
Formula: C17H14FN5O3
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C17H14FN5O3/c1-26-17(25)12-3-2-4-14(9-12)19-15(24)10-23-21-16(20-22-23)11-5-7-13(18)8-6-11/h2-9H,10H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.329 g/mol  logS: -4.58827  SlogP: 2.1709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693525  Sterimol/B1: 2.09159  Sterimol/B2: 4.16428  Sterimol/B3: 4.36049
  Sterimol/B4: 8.55075  Sterimol/L: 17.6326 
 
 Surface and Volume Properties
  Accessible surface: 614.365  Positive charged surface: 351.712  Negative charged surface: 262.653  Volume: 310.625
  Hydrophobic surface: 468.871  Hydrophilic surface: 145.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.