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ASINEX-ZINC04170639

 MMsINC code: MMs00314687
Type: Tautomer
Formula: C21H17N5
SMILES:   [nH]1c2c(nc1/C(=C/c1cn(nc1)-c1cc(C)c(cc1)C)/C#N)cccc2
InChI:   InChI=1/C21H17N5/c1-14-7-8-18(9-15(14)2)26-13-16(12-23-26)10-17(11-22)21-24-19-5-3-4-6-20(19)25-21/h3-10,12-13H,1-2H3,(H,24,25)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.402 g/mol  logS: -5.37239  SlogP: 4.42962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00281474  Sterimol/B1: 2.2799  Sterimol/B2: 2.51544  Sterimol/B3: 2.52305
  Sterimol/B4: 6.95811  Sterimol/L: 19.7788 
 
 Surface and Volume Properties
  Accessible surface: 611.702  Positive charged surface: 334.856  Negative charged surface: 276.847  Volume: 332
  Hydrophobic surface: 501.983  Hydrophilic surface: 109.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00314686
ASINEX-ZINC04170639