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ASINEX-ZINC00299807

 MMsINC code: MMs00113328
Type: Tautomer
Formula: C17H17N3
SMILES:   n1c2c(n(CC(C)=C)c1-c1ccc(N)cc1)cccc2
InChI:   InChI=1/C17H17N3/c1-12(2)11-20-16-6-4-3-5-15(16)19-17(20)13-7-9-14(18)10-8-13/h3-10H,1,11,18H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.344 g/mol  logS: -4.61831  SlogP: 4.128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933885  Sterimol/B1: 2.46965  Sterimol/B2: 2.55195  Sterimol/B3: 4.32582
  Sterimol/B4: 7.99226  Sterimol/L: 14.561 
 
 Surface and Volume Properties
  Accessible surface: 501.677  Positive charged surface: 301.291  Negative charged surface: 200.386  Volume: 271.625
  Hydrophobic surface: 377.571  Hydrophilic surface: 124.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00113327
ASINEX-ZINC00299807