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IBS-ZINC04994537

 MMsINC code: MMs01910754
Type: Neutral
Formula: C13H20N4O4
SMILES:   O1CCN(CC1)c1nc(C)c([N+](=O)[O-])c(OCCCC)n1
InChI:   InChI=1/C13H20N4O4/c1-3-4-7-21-12-11(17(18)19)10(2)14-13(15-12)16-5-8-20-9-6-16/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.327 g/mol  logS: -3.61783  SlogP: 1.70872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477268  Sterimol/B1: 2.95348  Sterimol/B2: 3.20309  Sterimol/B3: 4.59504
  Sterimol/B4: 7.32634  Sterimol/L: 14.3391 
 
 Surface and Volume Properties
  Accessible surface: 552.174  Positive charged surface: 396.675  Negative charged surface: 155.498  Volume: 273.25
  Hydrophobic surface: 399.905  Hydrophilic surface: 152.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.