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CHEMDIV-ZINC00053170

 MMsINC code: MMs00830071
Type: Neutral
Formula: C11H14ClN6+
SMILES:   Clc1nc(nc(n1)-n1cc[nH+]c1)N1CCCCC1
InChI:   InChI=1/C11H13ClN6/c12-9-14-10(17-5-2-1-3-6-17)16-11(15-9)18-7-4-13-8-18/h4,7-8H,1-3,5-6H2/p+1

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Potential Energy
Epot(MMFF94)=-59.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.728 g/mol  logS: -3.96897  SlogP: 1.1201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039273  Sterimol/B1: 2.80096  Sterimol/B2: 3.32706  Sterimol/B3: 3.63982
  Sterimol/B4: 7.15372  Sterimol/L: 14.0117 
 
 Surface and Volume Properties
  Accessible surface: 484.713  Positive charged surface: 370.539  Negative charged surface: 114.174  Volume: 240.625
  Hydrophobic surface: 312.252  Hydrophilic surface: 172.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00830072
CHEMDIV-ZINC00053170