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ASINEX-ZINC00067216

 MMsINC code: MMs00068321
Type: Neutral
Formula: C15H13N5
SMILES:   n1c(CCc2ccccc2)c(C#N)c(N)c(C#N)c1N
InChI:   InChI=1/C15H13N5/c16-8-11-13(7-6-10-4-2-1-3-5-10)20-15(19)12(9-17)14(11)18/h1-5H,6-7H2,(H4,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.304 g/mol  logS: -2.59894  SlogP: 1.77451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210854  Sterimol/B1: 2.69179  Sterimol/B2: 2.80436  Sterimol/B3: 4.65929
  Sterimol/B4: 5.32649  Sterimol/L: 16.1675 
 
 Surface and Volume Properties
  Accessible surface: 497.292  Positive charged surface: 281.695  Negative charged surface: 215.597  Volume: 255.25
  Hydrophobic surface: 256.828  Hydrophilic surface: 240.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00068322
ASINEX-ZINC00067216