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PUBCHEM-ZINC05605739

 MMsINC code: MMs03322709
Type: Ionized
Formula: C6H10ClN2O+
SMILES:   ClC(Cc1[nH+]c[nH]c1)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)/p+1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.612 g/mol  logS: -0.7154  SlogP: 0.39087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873399  Sterimol/B1: 2.55147  Sterimol/B2: 2.64699  Sterimol/B3: 3.62006
  Sterimol/B4: 4.46763  Sterimol/L: 10.4653 
 
 Surface and Volume Properties
  Accessible surface: 338.579  Positive charged surface: 263.552  Negative charged surface: 75.0271  Volume: 148
  Hydrophobic surface: 141.453  Hydrophilic surface: 197.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03322708
PUBCHEM-ZINC05605739