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CHEMBRIDGE-ZINC04821304

 MMsINC code: MMs00793496
Type: Neutral
Formula: C17H14N4
SMILES:   [nH]1c2cc(C)c(cc2nc1/C(=C\c1cccnc1)/C#N)C
InChI:   InChI=1/C17H14N4/c1-11-6-15-16(7-12(11)2)21-17(20-15)14(9-18)8-13-4-3-5-19-10-13/h3-8,10H,1-2H3,(H,20,21)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.327 g/mol  logS: -3.96034  SlogP: 3.63892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141859  Sterimol/B1: 2.63838  Sterimol/B2: 2.80671  Sterimol/B3: 3.48157
  Sterimol/B4: 5.19627  Sterimol/L: 17.0446 
 
 Surface and Volume Properties
  Accessible surface: 521.964  Positive charged surface: 323.713  Negative charged surface: 198.251  Volume: 272.875
  Hydrophobic surface: 416.215  Hydrophilic surface: 105.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.