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ASINEX-ZINC04457911

 MMsINC code: MMs00338737
Type: Tautomer
Formula: C19H13N5
SMILES:   [nH]1c2c(nc1/C(=C/c1c[nH]nc1-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C19H13N5/c20-11-14(19-22-16-8-4-5-9-17(16)23-19)10-15-12-21-24-18(15)13-6-2-1-3-7-13/h1-10,12H,(H,21,24)(H,22,23)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.348 g/mol  logS: -5.10186  SlogP: 4.01718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228473  Sterimol/B1: 2.52814  Sterimol/B2: 2.71811  Sterimol/B3: 2.99652
  Sterimol/B4: 8.99137  Sterimol/L: 16.0534 
 
 Surface and Volume Properties
  Accessible surface: 566.784  Positive charged surface: 298.178  Negative charged surface: 268.606  Volume: 299.5
  Hydrophobic surface: 394.14  Hydrophilic surface: 172.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs00338736
ASINEX-ZINC04457911