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CHEMBLOCK-ZINC00129365

 MMsINC code: MMs00500907
Type: Tautomer
Formula: C9H6Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1=NNC(=O)C1
InChI:   InChI=1/C9H6Cl2N2O/c10-5-1-2-6(7(11)3-5)8-4-9(14)13-12-8/h1-3H,4H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=47.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.066 g/mol  logS: -3.56839  SlogP: 2.2174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115004  Sterimol/B1: 2.37352  Sterimol/B2: 2.38853  Sterimol/B3: 2.45074
  Sterimol/B4: 6.09576  Sterimol/L: 13.1812 
 
 Surface and Volume Properties
  Accessible surface: 386.368  Positive charged surface: 155.907  Negative charged surface: 230.461  Volume: 184.875
  Hydrophobic surface: 277.294  Hydrophilic surface: 109.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00500906
CHEMBLOCK-ZINC00129365