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ASINEX-ZINC00114096

 MMsINC code: MMs00076971
Type: Neutral
Formula: C15H13N3O3
SMILES:   o1nc(nc1-c1cc(OC)c(OC)cc1)-c1ncccc1
InChI:   InChI=1/C15H13N3O3/c1-19-12-7-6-10(9-13(12)20-2)15-17-14(18-21-15)11-5-3-4-8-16-11/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.287 g/mol  logS: -4.84899  SlogP: 2.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00513903  Sterimol/B1: 1.969  Sterimol/B2: 2.37331  Sterimol/B3: 2.3805
  Sterimol/B4: 7.56526  Sterimol/L: 16.898 
 
 Surface and Volume Properties
  Accessible surface: 533.798  Positive charged surface: 366.402  Negative charged surface: 167.396  Volume: 262.375
  Hydrophobic surface: 441.527  Hydrophilic surface: 92.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.