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CHEMDIV-ZINC00085751

 MMsINC code: MMs00831599
Type: Tautomer
Formula: C21H21N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CCC(C)C)=C2n1ccnc1
InChI:   InChI=1/C21H21N5/c1-14(2)8-9-16-15(3)17(12-22)20-24-18-6-4-5-7-19(18)26(20)21(16)25-11-10-23-13-25/h4-7,10-11,13-14H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.434 g/mol  logS: -5.87372  SlogP: 4.51387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796304  Sterimol/B1: 3.15961  Sterimol/B2: 4.18481  Sterimol/B3: 4.34504
  Sterimol/B4: 8.7053  Sterimol/L: 15.5671 
 
 Surface and Volume Properties
  Accessible surface: 581.414  Positive charged surface: 344.639  Negative charged surface: 236.775  Volume: 343.25
  Hydrophobic surface: 423.376  Hydrophilic surface: 158.038
 
 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:


MMs00831598
CHEMDIV-ZINC00085751