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PUBCHEM-ZINC04521994

 MMsINC code: MMs03128006
Type: Neutral
Formula: C12H19N3O5
SMILES:   OCCN(CCO)c1cc([N+](=O)[O-])c(NCCO)cc1
InChI:   InChI=1/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -1.29136  SlogP: -0.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805765  Sterimol/B1: 3.16678  Sterimol/B2: 3.67573  Sterimol/B3: 4.20363
  Sterimol/B4: 6.44094  Sterimol/L: 14.2051 
 
 Surface and Volume Properties
  Accessible surface: 513.598  Positive charged surface: 372.627  Negative charged surface: 140.972  Volume: 262.375
  Hydrophobic surface: 280.22  Hydrophilic surface: 233.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.