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PUBCHEM-ZINC05605758

 MMsINC code: MMs03322722
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2066 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: 0.0846486  Sterimol/B1: 2.21365  Sterimol/B2: 2.87214  Sterimol/B3: 3.33954
  Sterimol/B4: 5.11247  Sterimol/L: 10.6691 
 
 Surface and Volume Properties
  Accessible surface: 344.37  Positive charged surface: 267.717  Negative charged surface: 76.6529  Volume: 146.875
  Hydrophobic surface: 133.911  Hydrophilic surface: 210.459
 
 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:


MMs03322721
PUBCHEM-ZINC05605758