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MAYBRIDGE-ZINC00112225

 MMsINC code: MMs02133677
Type: Neutral
Formula: C14H13N3O3
SMILES:   o1c(nnc1-c1ccc(OC)cc1)-c1c(noc1C)C
InChI:   InChI=1/C14H13N3O3/c1-8-12(9(2)20-17-8)14-16-15-13(19-14)10-4-6-11(18-3)7-5-10/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -5.36108  SlogP: 3.01704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00906497  Sterimol/B1: 2.51208  Sterimol/B2: 2.51269  Sterimol/B3: 2.72879
  Sterimol/B4: 6.78984  Sterimol/L: 16.2561 
 
 Surface and Volume Properties
  Accessible surface: 497.494  Positive charged surface: 291.435  Negative charged surface: 206.059  Volume: 252.25
  Hydrophobic surface: 406.947  Hydrophilic surface: 90.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.