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PUBCHEM-ZINC05893353

 MMsINC code: MMs03432751
Type: Neutral
Formula: C7H9ClN2O2
SMILES:   ClC(Cc1n(cnc1)C)C(O)=O
InChI:   InChI=1/C7H9ClN2O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2H2,1H3,(H,11,12)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.614 g/mol  logS: -0.83218  SlogP: 1.43367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104011  Sterimol/B1: 1.969  Sterimol/B2: 2.80983  Sterimol/B3: 3.36593
  Sterimol/B4: 6.03678  Sterimol/L: 11.122 
 
 Surface and Volume Properties
  Accessible surface: 361.306  Positive charged surface: 234.861  Negative charged surface: 126.446  Volume: 162.25
  Hydrophobic surface: 191.809  Hydrophilic surface: 169.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03432752
PUBCHEM-ZINC05893353