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PUBCHEM-ZINC05519801

 MMsINC code: MMs03295786
Type: Neutral
Formula: C8H8ClN3
SMILES:   ClCCn1nc2c(n1)cccc2
InChI:   InChI=1/C8H8ClN3/c9-5-6-12-10-7-3-1-2-4-8(7)11-12/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.626 g/mol  logS: -1.81595  SlogP: 1.9365  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0522599  Sterimol/B1: 2.60505  Sterimol/B2: 2.84176  Sterimol/B3: 3.27888
  Sterimol/B4: 4.67466  Sterimol/L: 12.7422 
 
 Surface and Volume Properties
  Accessible surface: 376.056  Positive charged surface: 195.832  Negative charged surface: 180.224  Volume: 163.125
  Hydrophobic surface: 253.061  Hydrophilic surface: 122.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.