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ASINEX-ZINC06209317

 MMsINC code: MMs00441695
Type: Tautomer
Formula: C18H13N3
SMILES:   [nH]1c2c(nc1/C(=C/C=C/c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C18H13N3/c19-13-15(10-6-9-14-7-2-1-3-8-14)18-20-16-11-4-5-12-17(16)21-18/h1-12H,(H,20,21)/b9-6+,15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.323 g/mol  logS: -5.40336  SlogP: 4.18328  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.86153e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09961  Sterimol/B3: 4.37543
  Sterimol/B4: 5.06704  Sterimol/L: 18.3861 
 
 Surface and Volume Properties
  Accessible surface: 543.549  Positive charged surface: 267.349  Negative charged surface: 276.2  Volume: 275.5
  Hydrophobic surface: 446.182  Hydrophilic surface: 97.367
 
 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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Parent related molecule:


MMs00441694
ASINEX-ZINC06209317