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PUBCHEM-ZINC05482410

 MMsINC code: MMs03282208
Type: Tautomer
Formula: C17H14N4
SMILES:   [nH]1cc(c2c1cccc2)C1C(C#N)C(=NC(=C)C1C#N)C
InChI:   InChI=1/C17H14N4/c1-10-13(7-18)17(14(8-19)11(2)21-10)15-9-20-16-6-4-3-5-12(15)16/h3-6,9,13-14,17,20H,1H2,2H3/t13-,14+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.327 g/mol  logS: -2.99617  SlogP: 3.51927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.259398  Sterimol/B1: 2.4043  Sterimol/B2: 2.81254  Sterimol/B3: 6.22983
  Sterimol/B4: 6.93815  Sterimol/L: 12.7642 
 
 Surface and Volume Properties
  Accessible surface: 489.552  Positive charged surface: 263.892  Negative charged surface: 221.843  Volume: 271.5
  Hydrophobic surface: 313.335  Hydrophilic surface: 176.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03282207
PUBCHEM-ZINC05482410