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CHEMBLOCK-ZINC00093394

 MMsINC code: MMs00496751
Type: Neutral
Formula: C13H17ClN5+
SMILES:   Clc1ccc(cc1)-c1nn(nn1)C[NH+]1CCCCC1
InChI:   InChI=1/C13H16ClN5/c14-12-6-4-11(5-7-12)13-15-17-19(16-13)10-18-8-2-1-3-9-18/h4-7H,1-3,8-10H2/p+1

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Potential Energy
Epot(MMFF94)=42.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.767 g/mol  logS: -2.98257  SlogP: 1.2862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750341  Sterimol/B1: 3.12633  Sterimol/B2: 3.31348  Sterimol/B3: 4.31835
  Sterimol/B4: 5.89232  Sterimol/L: 15.3203 
 
 Surface and Volume Properties
  Accessible surface: 513.417  Positive charged surface: 302.888  Negative charged surface: 210.529  Volume: 262.125
  Hydrophobic surface: 431.831  Hydrophilic surface: 81.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00496752
CHEMBLOCK-ZINC00093394