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CHEMSTAR-ZINC03148527

 MMsINC code: MMs01084204
Type: Tautomer
Formula: C16H15N3
SMILES:   N(/NC(=N)c1ccccc1)=C/C=C\c1ccccc1
InChI:   InChI=1/C16H15N3/c17-16(15-11-5-2-6-12-15)19-18-13-7-10-14-8-3-1-4-9-14/h1-13H,(H2,17,19)/b10-7-,18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -4.24473  SlogP: 3.30077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141499  Sterimol/B1: 2.64159  Sterimol/B2: 2.8135  Sterimol/B3: 3.63894
  Sterimol/B4: 4.85602  Sterimol/L: 16.8349 
 
 Surface and Volume Properties
  Accessible surface: 505.29  Positive charged surface: 270.179  Negative charged surface: 235.111  Volume: 258.75
  Hydrophobic surface: 422.742  Hydrophilic surface: 82.548
 
 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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Parent related molecule:


MMs01084201
CHEMSTAR-ZINC03148527