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NCID-ZINC01562373

 MMsINC code: MMs02224350
Type: Neutral
Formula: C12H20ClN6+
SMILES:   Clc1nc(NCC[NH+](CC)CC)c2c(n1)n(nc2)C
InChI:   InChI=1/C12H19ClN6/c1-4-19(5-2)7-6-14-10-9-8-15-18(3)11(9)17-12(13)16-10/h8H,4-7H2,1-3H3,(H,14,16,17)/p+1

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Potential Energy
Epot(MMFF94)=34.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.787 g/mol  logS: -3.20064  SlogP: 0.7125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0584287  Sterimol/B1: 2.01813  Sterimol/B2: 4.65362  Sterimol/B3: 5.1306
  Sterimol/B4: 5.37373  Sterimol/L: 16.2878 
 
 Surface and Volume Properties
  Accessible surface: 545.06  Positive charged surface: 387.531  Negative charged surface: 151.294  Volume: 276.75
  Hydrophobic surface: 410.138  Hydrophilic surface: 134.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02224351
NCID-ZINC01562373