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CHEMBRIDGE-ZINC02231144

 MMsINC code: MMs00704999
Type: Neutral
Formula: C13H12N4O4
SMILES:   o1c(nnc1N)-c1noc(c1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C13H12N4O4/c1-18-9-4-3-7(5-11(9)19-2)10-6-8(17-21-10)12-15-16-13(14)20-12/h3-6H,1-2H3,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.263 g/mol  logS: -4.78562  SlogP: 1.991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00524424  Sterimol/B1: 1.97369  Sterimol/B2: 2.37322  Sterimol/B3: 2.37873
  Sterimol/B4: 7.51892  Sterimol/L: 17.5221 
 
 Surface and Volume Properties
  Accessible surface: 522.709  Positive charged surface: 343.79  Negative charged surface: 178.918  Volume: 251.5
  Hydrophobic surface: 310.179  Hydrophilic surface: 212.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.