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ASINEX-ZINC04003287

 MMsINC code: MMs00295482
Type: Neutral
Formula: C12H17N3O3
SMILES:   OCCNc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C12H17N3O3/c16-8-5-13-11-9-10(14-6-1-2-7-14)3-4-12(11)15(17)18/h3-4,9,13,16H,1-2,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -2.24882  SlogP: 1.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04967  Sterimol/B1: 2.36025  Sterimol/B2: 3.64718  Sterimol/B3: 3.72021
  Sterimol/B4: 6.49587  Sterimol/L: 13.5986 
 
 Surface and Volume Properties
  Accessible surface: 472.478  Positive charged surface: 317.681  Negative charged surface: 154.797  Volume: 235.5
  Hydrophobic surface: 319.258  Hydrophilic surface: 153.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.