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MAYBRIDGE-ZINC00110353

 MMsINC code: MMs02133325
Type: Neutral
Formula: C13H14N4O4
SMILES:   O(C(=O)c1c(n(nc1C)-c1ncccc1[N+](=O)[O-])C)CC
InChI:   InChI=1/C13H14N4O4/c1-4-21-13(18)11-8(2)15-16(9(11)3)12-10(17(19)20)6-5-7-14-12/h5-7H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.279 g/mol  logS: -2.71786  SlogP: 1.96904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117059  Sterimol/B1: 2.95882  Sterimol/B2: 3.1624  Sterimol/B3: 5.09717
  Sterimol/B4: 5.86085  Sterimol/L: 15.345 
 
 Surface and Volume Properties
  Accessible surface: 517.432  Positive charged surface: 303.617  Negative charged surface: 213.815  Volume: 259
  Hydrophobic surface: 374.918  Hydrophilic surface: 142.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.