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PUBCHEM-ZINC05311141

 MMsINC code: MMs03237237
Type: Neutral
Formula: C10H12ClN3
SMILES:   ClC(n1nc2c(n1)cccc2)CCC
InChI:   InChI=1/C10H12ClN3/c1-2-5-10(11)14-12-8-6-3-4-7-9(8)13-14/h3-4,6-7,10H,2,5H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.68 g/mol  logS: -2.74088  SlogP: 3.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687309  Sterimol/B1: 2.38143  Sterimol/B2: 3.72882  Sterimol/B3: 4.17968
  Sterimol/B4: 5.49921  Sterimol/L: 13.8621 
 
 Surface and Volume Properties
  Accessible surface: 422.297  Positive charged surface: 234.284  Negative charged surface: 188.013  Volume: 199.875
  Hydrophobic surface: 294.83  Hydrophilic surface: 127.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.