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NCID-ZINC04353727

 MMsINC code: MMs02383934
Type: Neutral
Formula: C12H19ClN5+
SMILES:   Clc1[nH+]c2nc(nc(N(CCC)CCC)c2[nH]1)C
InChI:   InChI=1/C12H18ClN5/c1-4-6-18(7-5-2)11-9-10(14-8(3)15-11)17-12(13)16-9/h4-7H2,1-3H3,(H,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-1.29105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.772 g/mol  logS: -4.0725  SlogP: 2.36022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972448  Sterimol/B1: 2.31169  Sterimol/B2: 2.47012  Sterimol/B3: 3.3586
  Sterimol/B4: 9.87535  Sterimol/L: 11.5776 
 
 Surface and Volume Properties
  Accessible surface: 506.341  Positive charged surface: 339.313  Negative charged surface: 167.028  Volume: 261.75
  Hydrophobic surface: 353.019  Hydrophilic surface: 153.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02383935
NCID-ZINC04353727