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PUBCHEM-ZINC05605758

 MMsINC code: MMs03322721
Type: Neutral
Formula: C6H9ClN2O
SMILES:   ClC(Cc1[nH]cnc1)CO
InChI:   InChI=1/C6H9ClN2O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3H2,(H,8,9)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.604 g/mol  logS: -0.73979  SlogP: 0.97177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986647  Sterimol/B1: 2.42777  Sterimol/B2: 2.99463  Sterimol/B3: 3.11387
  Sterimol/B4: 5.29547  Sterimol/L: 10.9336 
 
 Surface and Volume Properties
  Accessible surface: 337.084  Positive charged surface: 241.418  Negative charged surface: 95.6665  Volume: 142.875
  Hydrophobic surface: 188.491  Hydrophilic surface: 148.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03322722
PUBCHEM-ZINC05605758