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IBS-ZINC04981962

 MMsINC code: MMs01910434
Type: Neutral
Formula: C13H21N5O4
SMILES:   O1CCN(CC1)c1nc(C)c([N+](=O)[O-])c(OCCN(C)C)n1
InChI:   InChI=1/C13H21N5O4/c1-10-11(18(19)20)12(22-9-4-16(2)3)15-13(14-10)17-5-7-21-8-6-17/h4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.342 g/mol  logS: -2.47152  SlogP: 0.47022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685099  Sterimol/B1: 2.05695  Sterimol/B2: 3.14672  Sterimol/B3: 3.82956
  Sterimol/B4: 9.53315  Sterimol/L: 14.9793 
 
 Surface and Volume Properties
  Accessible surface: 568.138  Positive charged surface: 446.895  Negative charged surface: 121.242  Volume: 287
  Hydrophobic surface: 441.451  Hydrophilic surface: 126.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01910435
IBS-ZINC04981962