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PUBCHEM-ZINC05985022

 MMsINC code: MMs03477413
Type: Neutral
Formula: C14H14Cl2N2O2
SMILES:   Clc1ccc(Cl)cc1-n1nc(CC)c(C(O)=O)c1CC
InChI:   InChI=1/C14H14Cl2N2O2/c1-3-10-13(14(19)20)11(4-2)18(17-10)12-7-8(15)5-6-9(12)16/h5-7H,3-4H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.184 g/mol  logS: -4.00709  SlogP: 4.00204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130565  Sterimol/B1: 2.61542  Sterimol/B2: 3.12656  Sterimol/B3: 4.40202
  Sterimol/B4: 6.72616  Sterimol/L: 13.2618 
 
 Surface and Volume Properties
  Accessible surface: 511.098  Positive charged surface: 247.164  Negative charged surface: 263.934  Volume: 274
  Hydrophobic surface: 379.264  Hydrophilic surface: 131.834
 
 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


MMs03477414
PUBCHEM-ZINC05985022