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CHEMBLOCK-ZINC03113842

 MMsINC code: MMs00536643
Type: Neutral
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)=75.785 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: 0.0156172  Sterimol/B1: 2.81359  Sterimol/B2: 3.97789  Sterimol/B3: 4.88769
  Sterimol/B4: 6.41337  Sterimol/L: 20.6895 
 
 Surface and Volume Properties
  Accessible surface: 654.096  Positive charged surface: 307.748  Negative charged surface: 346.347  Volume: 344.75
  Hydrophobic surface: 597.964  Hydrophilic surface: 56.132
 
 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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Ions/Tautomers related molecules


MMs00536644
CHEMBLOCK-ZINC03113842