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CHEMBLOCK-ZINC00220658

 MMsINC code: MMs00502771
Type: Neutral
Formula: C15H14N4O6
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)\C=N\NC(=O)c1ccc(nc1)CO
InChI:   InChI=1/C15H14N4O6/c1-25-13-5-9(4-12(14(13)21)19(23)24)6-17-18-15(22)10-2-3-11(8-20)16-7-10/h2-7,20-21H,8H2,1H3,(H,18,22)/b17-6+

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Potential Energy
Epot(MMFF94)=130.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.299 g/mol  logS: -2.68261  SlogP: 1.2266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00390177  Sterimol/B1: 2.1097  Sterimol/B2: 2.36906  Sterimol/B3: 2.44493
  Sterimol/B4: 8.67736  Sterimol/L: 18.9622 
 
 Surface and Volume Properties
  Accessible surface: 597.479  Positive charged surface: 383.948  Negative charged surface: 213.531  Volume: 292.5
  Hydrophobic surface: 324.935  Hydrophilic surface: 272.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.