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PUBCHEM-ZINC02135932

 MMsINC code: MMs02875133
Type: Neutral
Formula: C14H14N2O
SMILES:   O(C)c1ccc(cc1)-c1ccccc1C(N)=N
InChI:   InChI=1/C14H14N2O/c1-17-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H3,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.279 g/mol  logS: -4.31452  SlogP: 2.64627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981206  Sterimol/B1: 2.53662  Sterimol/B2: 4.00074  Sterimol/B3: 4.32185
  Sterimol/B4: 4.64463  Sterimol/L: 14.2112 
 
 Surface and Volume Properties
  Accessible surface: 441.752  Positive charged surface: 293.899  Negative charged surface: 145.143  Volume: 228.25
  Hydrophobic surface: 335.868  Hydrophilic surface: 105.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02875134
PUBCHEM-ZINC02135932