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APOLLO-ZINC01494950

 MMsINC code: MMs00049282
Type: Neutral
Formula: C10H6Cl2N2O
SMILES:   ClC1=CC(=O)NN=C1c1ccc(Cl)cc1
InChI:   InChI=1/C10H6Cl2N2O/c11-7-3-1-6(2-4-7)10-8(12)5-9(15)13-14-10/h1-5H,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.077 g/mol  logS: -4.28883  SlogP: 2.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301825  Sterimol/B1: 2.38444  Sterimol/B2: 2.62017  Sterimol/B3: 2.8289
  Sterimol/B4: 5.7344  Sterimol/L: 13.6855 
 
 Surface and Volume Properties
  Accessible surface: 400.481  Positive charged surface: 147.417  Negative charged surface: 253.064  Volume: 192.25
  Hydrophobic surface: 294.714  Hydrophilic surface: 105.767
 
 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.