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MAYBRIDGE-ZINC00126739

 MMsINC code: MMs02136428
Type: Neutral
Formula: C13H10N4O5
SMILES:   o1nc(nc1-c1noc(c1)C)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O5/c1-8-6-11(15-21-8)13-14-12(16-22-13)7-20-10-4-2-9(3-5-10)17(18)19/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.246 g/mol  logS: -4.72078  SlogP: 2.78662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241819  Sterimol/B1: 3.18141  Sterimol/B2: 3.32195  Sterimol/B3: 3.80592
  Sterimol/B4: 3.83889  Sterimol/L: 19.1759 
 
 Surface and Volume Properties
  Accessible surface: 534.846  Positive charged surface: 231.457  Negative charged surface: 303.389  Volume: 250.5
  Hydrophobic surface: 338.516  Hydrophilic surface: 196.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.