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ASINEX-ZINC04510548

 MMsINC code: MMs00345581
Type: Neutral
Formula: C18H8N4
SMILES:   n1c2cc(C#N)c(cc2nc2c1c1c(cc2)cccc1)C#N
InChI:   InChI=1/C18H8N4/c19-9-12-7-16-17(8-13(12)10-20)22-18-14-4-2-1-3-11(14)5-6-15(18)21-16/h1-8H

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Potential Energy
Epot(MMFF94)=94.9188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.29 g/mol  logS: -5.0793  SlogP: 3.67957  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.6477e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.10026  Sterimol/B3: 3.65287
  Sterimol/B4: 6.05126  Sterimol/L: 15.9475 
 
 Surface and Volume Properties
  Accessible surface: 498.834  Positive charged surface: 235.335  Negative charged surface: 252.428  Volume: 264.625
  Hydrophobic surface: 309.399  Hydrophilic surface: 189.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.