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CHEMBLOCK-ZINC01430271

MMsINC code: MMs00523387

Type: Neutral
Formula: C15H12ClN6+
SMILES:   Clc1ccccc1-n1nnc(-c2[nH+]c3c([nH]2)cccc3)c1N
InChI:   InChI=1/C15H11ClN6/c16-9-5-1-4-8-12(9)22-14(17)13(20-21-22)15-18-10-6-2-3-7-11(10)19-15/h1-8H,17H2,(H,18,19)/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.756 g/mol  logS: -4.87525  SlogP: 2.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02866  Sterimol/B1: 2.66186  Sterimol/B2: 4.11882  Sterimol/B3: 4.11964
  Sterimol/B4: 4.12177  Sterimol/L: 17.2119 
 
 Surface and Volume Properties
  Accessible surface: 525.86  Positive charged surface: 270.579  Negative charged surface: 255.281  Volume: 278.75
  Hydrophobic surface: 388.194  Hydrophilic surface: 137.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00523388
CHEMBLOCK-ZINC01430271