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IBS-ZINC04981962

 MMsINC code: MMs01910435
Type: Ionized
Formula: C13H22N5O4+
SMILES:   O1CCN(CC1)c1nc(C)c([N+](=O)[O-])c(OCC[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -2.44713  SlogP: -0.94688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877668  Sterimol/B1: 2.14328  Sterimol/B2: 3.52196  Sterimol/B3: 3.56509
  Sterimol/B4: 8.78452  Sterimol/L: 14.7631 
 
 Surface and Volume Properties
  Accessible surface: 544.623  Positive charged surface: 450.013  Negative charged surface: 94.6095  Volume: 289
  Hydrophobic surface: 398.117  Hydrophilic surface: 146.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01910434
IBS-ZINC04981962