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ASINEX-ZINC00924230

 MMsINC code: MMs00222746
Type: Neutral
Formula: C16H14IN5O
SMILES:   Ic1cc(NC(=O)Cn2nc(nn2)-c2ccc(cc2)C)ccc1
InChI:   InChI=1/C16H14IN5O/c1-11-5-7-12(8-6-11)16-19-21-22(20-16)10-15(23)18-14-4-2-3-13(17)9-14/h2-9H,10H2,1H3,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.226 g/mol  logS: -5.377  SlogP: 3.15822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396289  Sterimol/B1: 3.2266  Sterimol/B2: 3.44223  Sterimol/B3: 3.89641
  Sterimol/B4: 5.83195  Sterimol/L: 20.3329 
 
 Surface and Volume Properties
  Accessible surface: 607.191  Positive charged surface: 283.569  Negative charged surface: 323.622  Volume: 311.125
  Hydrophobic surface: 501.679  Hydrophilic surface: 105.512
 
 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.