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NCID-ZINC01568061

 MMsINC code: MMs02229011
Type: Tautomer
Formula: C16H14N4
SMILES:   NC(=N)c1ccc(cc1)C#Cc1ccc(cc1)C(N)=N
InChI:   InChI=1/C16H14N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,(H3,17,18)(H3,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.316 g/mol  logS: -4.96034  SlogP: 1.65455  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.10412e-07  Sterimol/B1: 2.09962  Sterimol/B2: 2.10271  Sterimol/B3: 3.57611
  Sterimol/B4: 3.97665  Sterimol/L: 18.5344 
 
 Surface and Volume Properties
  Accessible surface: 522.89  Positive charged surface: 290.839  Negative charged surface: 232.051  Volume: 264.875
  Hydrophobic surface: 300.582  Hydrophilic surface: 222.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02229010
NCID-ZINC01568061