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IBS-ZINC05347082

MMsINC code: MMs01942321

Type: Ionized
Formula: C12H19N4O+
SMILES:   o1c2ncnc(NCC[NH+](C)C)c2c(C)c1C
InChI:   InChI=1/C12H18N4O/c1-8-9(2)17-12-10(8)11(14-7-15-12)13-5-6-16(3)4/h7H,5-6H2,1-4H3,(H,13,14,15)/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -2.95265  SlogP: 0.39604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334954  Sterimol/B1: 2.20779  Sterimol/B2: 3.02862  Sterimol/B3: 3.1381
  Sterimol/B4: 7.72048  Sterimol/L: 15.3003 
 
 Surface and Volume Properties
  Accessible surface: 491.469  Positive charged surface: 392.453  Negative charged surface: 93.7445  Volume: 243.875
  Hydrophobic surface: 335.829  Hydrophilic surface: 155.64
 
 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:


MMs01942320
IBS-ZINC05347082