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PUBCHEM-ZINC04123642

 MMsINC code: MMs03092899
Type: Neutral
Formula: C16H23ClN4
SMILES:   Clc1cc2[nH]c(nc2cc1)\N=C\N(CCCC)CCCC
InChI:   InChI=1/C16H23ClN4/c1-3-5-9-21(10-6-4-2)12-18-16-19-14-8-7-13(17)11-15(14)20-16/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20)/b18-12+

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Potential Energy
Epot(MMFF94)=11.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.841 g/mol  logS: -5.31616  SlogP: 4.7783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051071  Sterimol/B1: 2.13429  Sterimol/B2: 2.36495  Sterimol/B3: 3.75238
  Sterimol/B4: 11.118  Sterimol/L: 16.9299 
 
 Surface and Volume Properties
  Accessible surface: 620.238  Positive charged surface: 409.918  Negative charged surface: 210.32  Volume: 311.5
  Hydrophobic surface: 492.219  Hydrophilic surface: 128.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.