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MAYBRIDGE-ZINC04394720

 MMsINC code: MMs02174739
Type: Neutral
Formula: C13H12N4O6
SMILES:   o1nc(cc1C)C(O\N=C(/N)\COc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C13H12N4O6/c1-8-6-11(15-22-8)13(18)23-16-12(14)7-21-10-4-2-9(3-5-10)17(19)20/h2-6H,7H2,1H3,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.261 g/mol  logS: -3.90794  SlogP: 1.39922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00375781  Sterimol/B1: 2.37424  Sterimol/B2: 2.51196  Sterimol/B3: 3.31274
  Sterimol/B4: 6.2435  Sterimol/L: 19.8092 
 
 Surface and Volume Properties
  Accessible surface: 564.384  Positive charged surface: 280.487  Negative charged surface: 283.897  Volume: 265.25
  Hydrophobic surface: 328.95  Hydrophilic surface: 235.434
 
 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.