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CHEMBLOCK-ZINC03113842

 MMsINC code: MMs00536644
Type: Tautomer
Formula: C21H14Cl2N2O
SMILES:   Clc1cc(ccc1Cl)\C=N/c1cc(ccc1)-c1oc2c(n1)cc(cc2)C
InChI:   InChI=1/C21H14Cl2N2O/c1-13-5-8-20-19(9-13)25-21(26-20)15-3-2-4-16(11-15)24-12-14-6-7-17(22)18(23)10-14/h2-12H,1H3/b24-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.262 g/mol  logS: -8.56779  SlogP: 6.86062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090495  Sterimol/B1: 4.24742  Sterimol/B2: 4.77697  Sterimol/B3: 5.17028
  Sterimol/B4: 5.28502  Sterimol/L: 17.3527 
 
 Surface and Volume Properties
  Accessible surface: 606.832  Positive charged surface: 305.497  Negative charged surface: 301.335  Volume: 338.625
  Hydrophobic surface: 538.163  Hydrophilic surface: 68.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00536643
CHEMBLOCK-ZINC03113842