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CHEMBRIDGE-ZINC00615374

 MMsINC code: MMs00634349
Type: Neutral
Formula: C12H10N4O3
SMILES:   o1c(nnc1N)-c1noc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C12H10N4O3/c1-17-8-4-2-7(3-5-8)10-6-9(16-19-10)11-14-15-12(13)18-11/h2-6H,1H3,(H2,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.237 g/mol  logS: -4.73524  SlogP: 1.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284971  Sterimol/B1: 2.37455  Sterimol/B2: 2.37457  Sterimol/B3: 2.37483
  Sterimol/B4: 5.32048  Sterimol/L: 17.6392 
 
 Surface and Volume Properties
  Accessible surface: 479.142  Positive charged surface: 283.447  Negative charged surface: 195.695  Volume: 224.75
  Hydrophobic surface: 274.018  Hydrophilic surface: 205.124
 
 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.