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NCID-ZINC01677534

 MMsINC code: MMs02312522
Type: Neutral
Formula: C4H2Cl2N2O
SMILES:   ClC1=NC(=O)NC(Cl)=C1
InChI:   InChI=1/C4H2Cl2N2O/c5-2-1-3(6)8-4(9)7-2/h1H,(H,7,8,9)

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Potential Energy
Epot(MMFF94)=-19.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.979 g/mol  logS: -2.60788  SlogP: 1.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.83606e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0979  Sterimol/B3: 4.03453
  Sterimol/B4: 4.58483  Sterimol/L: 8.58978 
 
 Surface and Volume Properties
  Accessible surface: 290.188  Positive charged surface: 78.1673  Negative charged surface: 212.021  Volume: 117.125
  Hydrophobic surface: 102.407  Hydrophilic surface: 187.781
 
 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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Ions/Tautomers related molecules: no related molecules available.