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ENAMINE-ZINC02650098

 MMsINC code: MMs01274785
Type: Neutral
Formula: C12H9Cl3N2O2
SMILES:   Clc1cc(Cl)ccc1Cn1nc(C)c(C(O)=O)c1Cl
InChI:   InChI=1/C12H9Cl3N2O2/c1-6-10(12(18)19)11(15)17(16-6)5-7-2-3-8(13)4-9(7)14/h2-4H,5H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=43.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.575 g/mol  logS: -4.27975  SlogP: 4.16462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13085  Sterimol/B1: 2.57266  Sterimol/B2: 3.78544  Sterimol/B3: 4.39088
  Sterimol/B4: 6.80978  Sterimol/L: 13.9748 
 
 Surface and Volume Properties
  Accessible surface: 494.643  Positive charged surface: 187.793  Negative charged surface: 306.85  Volume: 252.625
  Hydrophobic surface: 389.578  Hydrophilic surface: 105.065
 
 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


MMs01274786
ENAMINE-ZINC02650098