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CHEMDIV-ZINC06753088

 MMsINC code: MMs01016257
Type: Neutral
Formula: C16H18ClN6+
SMILES:   Clc1cc(N2CCN(CC2)c2ncnc3[nH+]c[nH]c23)c(cc1)C
InChI:   InChI=1/C16H17ClN6/c1-11-2-3-12(17)8-13(11)22-4-6-23(7-5-22)16-14-15(19-9-18-14)20-10-21-16/h2-3,8-10H,4-7H2,1H3,(H,18,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.815 g/mol  logS: -4.45157  SlogP: 2.06042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120633  Sterimol/B1: 2.27003  Sterimol/B2: 3.59735  Sterimol/B3: 5.41892
  Sterimol/B4: 7.1855  Sterimol/L: 15.9387 
 
 Surface and Volume Properties
  Accessible surface: 548.695  Positive charged surface: 385.176  Negative charged surface: 163.519  Volume: 305.75
  Hydrophobic surface: 370.476  Hydrophilic surface: 178.219
 
 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


MMs01016258
CHEMDIV-ZINC06753088