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ASINEX-ZINC04587307

 MMsINC code: MMs00353793
Type: Neutral
Formula: C16H12N6O2
SMILES:   Oc1cc(O)ccc1\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C16H12N6O2/c23-10-6-5-9(13(24)7-10)8-17-21-16-19-15-14(20-22-16)11-3-1-2-4-12(11)18-15/h1-8,23-24H,(H2,18,19,21,22)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.312 g/mol  logS: -4.65031  SlogP: 2.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00167736  Sterimol/B1: 2.11335  Sterimol/B2: 2.22462  Sterimol/B3: 2.42308
  Sterimol/B4: 5.74797  Sterimol/L: 19.1026 
 
 Surface and Volume Properties
  Accessible surface: 560.683  Positive charged surface: 334.763  Negative charged surface: 220.077  Volume: 282.875
  Hydrophobic surface: 335.505  Hydrophilic surface: 225.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.