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CHEMBRIDGE-ZINC04007167

 MMsINC code: MMs00758645
Type: Neutral
Formula: C12H14N4O3
SMILES:   o1nc2c(n1)ccc(NC1CCCCC1)c2[N+](=O)[O-]
InChI:   InChI=1/C12H14N4O3/c17-16(18)12-10(13-8-4-2-1-3-5-8)7-6-9-11(12)15-19-14-9/h6-8,13H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.269 g/mol  logS: -3.89736  SlogP: 2.8756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865649  Sterimol/B1: 2.54088  Sterimol/B2: 2.74638  Sterimol/B3: 3.89064
  Sterimol/B4: 6.85913  Sterimol/L: 13.7898 
 
 Surface and Volume Properties
  Accessible surface: 455.737  Positive charged surface: 254.661  Negative charged surface: 201.076  Volume: 229
  Hydrophobic surface: 271.952  Hydrophilic surface: 183.785
 
 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.