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PUBCHEM-ZINC05605739

 MMsINC code: MMs03322708
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4743 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: 0.103708  Sterimol/B1: 2.4701  Sterimol/B2: 2.64329  Sterimol/B3: 3.59621
  Sterimol/B4: 4.42306  Sterimol/L: 10.9714 
 
 Surface and Volume Properties
  Accessible surface: 334.442  Positive charged surface: 245.615  Negative charged surface: 88.8274  Volume: 143.25
  Hydrophobic surface: 188.933  Hydrophilic surface: 145.509
 
 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


MMs03322709
PUBCHEM-ZINC05605739