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CHEMBLOCK-ZINC00129365

 MMsINC code: MMs00500906
Type: Neutral
Formula: C9H6Cl2N2O
SMILES:   Clc1cc(Cl)ccc1-c1[nH]nc(O)c1
InChI:   InChI=1/C9H6Cl2N2O/c10-5-1-2-6(7(11)3-5)8-4-9(14)13-12-8/h1-4H,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=37.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.066 g/mol  logS: -3.63399  SlogP: 3.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292046  Sterimol/B1: 2.27643  Sterimol/B2: 2.66798  Sterimol/B3: 2.89876
  Sterimol/B4: 5.52359  Sterimol/L: 13.1491 
 
 Surface and Volume Properties
  Accessible surface: 389.039  Positive charged surface: 154.309  Negative charged surface: 234.729  Volume: 182.25
  Hydrophobic surface: 258.2  Hydrophilic surface: 130.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00500907
CHEMBLOCK-ZINC00129365