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ASINEX-ZINC03902894

 MMsINC code: MMs00293903
Type: Neutral
Formula: C16H16N6
SMILES:   [nH]1nc(/C(=C/c2ccc(N(CC)C)cc2)/C#N)c(C#N)c1N
InChI:   InChI=1/C16H16N6/c1-3-22(2)13-6-4-11(5-7-13)8-12(9-17)15-14(10-18)16(19)21-20-15/h4-8H,3H2,1-2H3,(H3,19,20,21)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.346 g/mol  logS: -3.24577  SlogP: 2.38387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196123  Sterimol/B1: 2.229  Sterimol/B2: 2.7305  Sterimol/B3: 3.39724
  Sterimol/B4: 6.11579  Sterimol/L: 17.2109 
 
 Surface and Volume Properties
  Accessible surface: 543.962  Positive charged surface: 347.835  Negative charged surface: 196.126  Volume: 288
  Hydrophobic surface: 291.023  Hydrophilic surface: 252.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.