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CHEMDIV-ZINC00083743

 MMsINC code: MMs00831447
Type: Tautomer
Formula: C20H17N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2Nc1ccncc1
InChI:   InChI=1/C20H17N5/c1-3-15-13(2)16(12-21)20-24-17-6-4-5-7-18(17)25(20)19(15)23-14-8-10-22-11-9-14/h4-11H,3H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.391 g/mol  logS: -4.36815  SlogP: 4.43268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124975  Sterimol/B1: 3.66044  Sterimol/B2: 3.66524  Sterimol/B3: 4.0751
  Sterimol/B4: 8.41068  Sterimol/L: 12.6042 
 
 Surface and Volume Properties
  Accessible surface: 539.338  Positive charged surface: 328.243  Negative charged surface: 211.095  Volume: 320.375
  Hydrophobic surface: 399.304  Hydrophilic surface: 140.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00831446
CHEMDIV-ZINC00083743