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CHEMBRIDGE-ZINC03878298

 MMsINC code: MMs00755860
Type: Neutral
Formula: C11H12N4O4
SMILES:   O(C(=O)c1n(c2ncc([N+](=O)[O-])cc2c1N)C)CC
InChI:   InChI=1/C11H12N4O4/c1-3-19-11(16)9-8(12)7-4-6(15(17)18)5-13-10(7)14(9)2/h4-5H,3,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.241 g/mol  logS: -3.39324  SlogP: 1.5996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126338  Sterimol/B1: 2.37791  Sterimol/B2: 2.49992  Sterimol/B3: 3.60585
  Sterimol/B4: 5.36491  Sterimol/L: 15.7011 
 
 Surface and Volume Properties
  Accessible surface: 461.636  Positive charged surface: 296.417  Negative charged surface: 159.308  Volume: 228.75
  Hydrophobic surface: 262.998  Hydrophilic surface: 198.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.