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IBS-ZINC05345465

 MMsINC code: MMs01941243
Type: Ionized
Formula: C13H21N4O+
SMILES:   o1c2ncnc(NCCC[NH+](C)C)c2c(C)c1C
InChI:   InChI=1/C13H20N4O/c1-9-10(2)18-13-11(9)12(15-8-16-13)14-6-5-7-17(3)4/h8H,5-7H2,1-4H3,(H,14,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.54855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -3.15442  SlogP: 0.78614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029919  Sterimol/B1: 2.31274  Sterimol/B2: 2.91309  Sterimol/B3: 3.39003
  Sterimol/B4: 7.82873  Sterimol/L: 16.3619 
 
 Surface and Volume Properties
  Accessible surface: 517.747  Positive charged surface: 415.432  Negative charged surface: 96.5154  Volume: 262.25
  Hydrophobic surface: 362.713  Hydrophilic surface: 155.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01941242
IBS-ZINC05345465