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ASINEX-ZINC00357689

 MMsINC code: MMs00123773
Type: Tautomer
Formula: C18H19N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2N1CCN(CC1)C)C
InChI:   InChI=1/C18H19N5/c1-13-11-17(22-9-7-21(2)8-10-22)23-16-6-4-3-5-15(16)20-18(23)14(13)12-19/h3-6,11H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -3.44794  SlogP: 2.39278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935394  Sterimol/B1: 1.969  Sterimol/B2: 3.57878  Sterimol/B3: 3.58425
  Sterimol/B4: 10.5634  Sterimol/L: 13.7755 
 
 Surface and Volume Properties
  Accessible surface: 542.793  Positive charged surface: 374.875  Negative charged surface: 167.918  Volume: 309.375
  Hydrophobic surface: 437.325  Hydrophilic surface: 105.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00123772
ASINEX-ZINC00357689