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ASINEX-ZINC04561449

 MMsINC code: MMs00352542
Type: Neutral
Formula: C13H20N4O3
SMILES:   OCCNc1cc(N2CCN(CC2)C)ccc1[N+](=O)[O-]
InChI:   InChI=1/C13H20N4O3/c1-15-5-7-16(8-6-15)11-2-3-13(17(19)20)12(10-11)14-4-9-18/h2-3,10,14,18H,4-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.328 g/mol  logS: -1.74317  SlogP: 0.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377125  Sterimol/B1: 2.94335  Sterimol/B2: 3.28985  Sterimol/B3: 3.64101
  Sterimol/B4: 6.68977  Sterimol/L: 15.2482 
 
 Surface and Volume Properties
  Accessible surface: 517.38  Positive charged surface: 383.863  Negative charged surface: 133.518  Volume: 264
  Hydrophobic surface: 366.393  Hydrophilic surface: 150.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00352543
ASINEX-ZINC04561449