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PUBCHEM-ZINC06604073

 MMsINC code: MMs03817471
Type: Neutral
Formula: C13H13ClN2O2
SMILES:   Clc1cc(-n2nc(CC)c(C(O)=O)c2C)ccc1
InChI:   InChI=1/C13H13ClN2O2/c1-3-11-12(13(17)18)8(2)16(15-11)10-6-4-5-9(14)7-10/h4-7H,3H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.712 g/mol  logS: -3.07103  SlogP: 3.09469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689595  Sterimol/B1: 2.89653  Sterimol/B2: 3.05619  Sterimol/B3: 3.49145
  Sterimol/B4: 6.38061  Sterimol/L: 13.0463 
 
 Surface and Volume Properties
  Accessible surface: 482.287  Positive charged surface: 241.365  Negative charged surface: 240.921  Volume: 243.25
  Hydrophobic surface: 362.133  Hydrophilic surface: 120.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03817472
PUBCHEM-ZINC06604073