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CHEMBLOCK-ZINC00221957

 MMsINC code: MMs00502848
Type: Neutral
Formula: C12H10Cl2N2
SMILES:   Clc1cc(ccc1Cl)CN1C=CC(=N)C=C1
InChI:   InChI=1/C12H10Cl2N2/c13-11-2-1-9(7-12(11)14)8-16-5-3-10(15)4-6-16/h1-7,15H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.132 g/mol  logS: -3.951  SlogP: 4.12257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229465  Sterimol/B1: 2.57364  Sterimol/B2: 3.49658  Sterimol/B3: 4.55934
  Sterimol/B4: 5.74825  Sterimol/L: 12.5315 
 
 Surface and Volume Properties
  Accessible surface: 443.891  Positive charged surface: 192.897  Negative charged surface: 250.994  Volume: 225.125
  Hydrophobic surface: 370.83  Hydrophilic surface: 73.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.