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NCID-ZINC00394038

 MMsINC code: MMs02215123
Type: Tautomer
Formula: C19H20N4
SMILES:   [nH]1c2cc(C)c(cc2nc1Cc1[nH]c2cc(C)c(cc2n1)C)C
InChI:   InChI=1/C19H20N4/c1-10-5-14-15(6-11(10)2)21-18(20-14)9-19-22-16-7-12(3)13(4)8-17(16)23-19/h5-8H,9H2,1-4H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -5.58653  SlogP: 4.26365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746181  Sterimol/B1: 2.70477  Sterimol/B2: 3.49751  Sterimol/B3: 4.57501
  Sterimol/B4: 5.71646  Sterimol/L: 17.4433 
 
 Surface and Volume Properties
  Accessible surface: 588.76  Positive charged surface: 376.035  Negative charged surface: 212.724  Volume: 310.625
  Hydrophobic surface: 493.824  Hydrophilic surface: 94.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs02215121
NCID-ZINC00394038