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PUBCHEM-ZINC05503684

MMsINC code: MMs03290364

Type: Neutral
Formula: C8H8ClN3
SMILES:   Clc1cc2[nH]c(nc2cc1N)C
InChI:   InChI=1/C8H8ClN3/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,10H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.2124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.626 g/mol  logS: -2.25204  SlogP: 2.10692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105913  Sterimol/B1: 2.09813  Sterimol/B2: 2.51191  Sterimol/B3: 3.30787
  Sterimol/B4: 4.57781  Sterimol/L: 11.353 
 
 Surface and Volume Properties
  Accessible surface: 362.142  Positive charged surface: 199.031  Negative charged surface: 163.111  Volume: 160.5
  Hydrophobic surface: 259.836  Hydrophilic surface: 102.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.