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ASINEX-ZINC04595522

 MMsINC code: MMs00354503
Type: Neutral
Formula: C17H14N6O2
SMILES:   Oc1cc(ccc1O)\C=N\Nc1nc2[nH]c3c(cc(cc3)C)c2nn1
InChI:   InChI=1/C17H14N6O2/c1-9-2-4-12-11(6-9)15-16(19-12)20-17(23-21-15)22-18-8-10-3-5-13(24)14(25)7-10/h2-8,24-25H,1H3,(H2,19,20,22,23)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.339 g/mol  logS: -5.12423  SlogP: 2.67172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00250163  Sterimol/B1: 2.26854  Sterimol/B2: 2.28371  Sterimol/B3: 2.51044
  Sterimol/B4: 6.75748  Sterimol/L: 19.5153 
 
 Surface and Volume Properties
  Accessible surface: 600.154  Positive charged surface: 361.708  Negative charged surface: 232.818  Volume: 301.125
  Hydrophobic surface: 356.848  Hydrophilic surface: 243.306
 
 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.