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CHEMBLOCK-ZINC01577113

 MMsINC code: MMs00528432
Type: Neutral
Formula: C16H16N2O2
SMILES:   O(C)c1ccc(cc1)\C=N\N=C\c1ccc(OC)cc1
InChI:   InChI=1/C16H16N2O2/c1-19-15-7-3-13(4-8-15)11-17-18-12-14-5-9-16(20-2)10-6-14/h3-12H,1-2H3/b17-11+,18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.59366  SlogP: 3.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00332392  Sterimol/B1: 2.376  Sterimol/B2: 2.37765  Sterimol/B3: 3.47707
  Sterimol/B4: 5.38382  Sterimol/L: 20.1246 
 
 Surface and Volume Properties
  Accessible surface: 554.307  Positive charged surface: 395.529  Negative charged surface: 158.778  Volume: 273.25
  Hydrophobic surface: 483.61  Hydrophilic surface: 70.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00528433
CHEMBLOCK-ZINC01577113