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ASINEX-ZINC00144253

 MMsINC code: MMs00082158
Type: Tautomer
Formula: C18H17N5
SMILES:   [nH]1c2c(nc1/C(=C/Nc1ccc(N(C)C)cc1)/C#N)cccc2
InChI:   InChI=1/C18H17N5/c1-23(2)15-9-7-14(8-10-15)20-12-13(11-19)18-21-16-5-3-4-6-17(16)22-18/h3-10,12,20H,1-2H3,(H,21,22)/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.369 g/mol  logS: -3.7877  SlogP: 3.60548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00344609  Sterimol/B1: 2.37804  Sterimol/B2: 2.51334  Sterimol/B3: 4.668
  Sterimol/B4: 6.15377  Sterimol/L: 18.7334 
 
 Surface and Volume Properties
  Accessible surface: 585.27  Positive charged surface: 362.029  Negative charged surface: 223.24  Volume: 305.75
  Hydrophobic surface: 473.768  Hydrophilic surface: 111.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00082157
ASINEX-ZINC00144253