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CHEMBLOCK-ZINC00051086

MMsINC code: MMs00489068

Type: Neutral
Formula: C13H10N4O5
SMILES:   Oc1cc(O)c([N+](=O)[O-])cc1\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C13H10N4O5/c18-11-5-12(19)10(17(21)22)4-9(11)7-15-16-13(20)8-2-1-3-14-6-8/h1-7,18-19H,(H,16,20)/b15-7+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.246 g/mol  logS: -2.34634  SlogP: 1.1649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00238652  Sterimol/B1: 2.10057  Sterimol/B2: 2.21048  Sterimol/B3: 3.62413
  Sterimol/B4: 5.17626  Sterimol/L: 17.588 
 
 Surface and Volume Properties
  Accessible surface: 508.08  Positive charged surface: 295.036  Negative charged surface: 213.044  Volume: 252.125
  Hydrophobic surface: 271.388  Hydrophilic surface: 236.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.