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CHEMBRIDGE-ZINC00945525

 MMsINC code: MMs00646942
Type: Tautomer
Formula: C22H17N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2n1c2c(nc1)cccc2
InChI:   InChI=1/C22H17N5/c1-3-15-14(2)16(12-23)21-25-18-9-5-7-11-20(18)27(21)22(15)26-13-24-17-8-4-6-10-19(17)26/h4-11,13H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.413 g/mol  logS: -6.14354  SlogP: 4.64087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16325  Sterimol/B1: 2.73692  Sterimol/B2: 3.80793  Sterimol/B3: 5.0775
  Sterimol/B4: 9.23606  Sterimol/L: 12.3292 
 
 Surface and Volume Properties
  Accessible surface: 571.548  Positive charged surface: 312.181  Negative charged surface: 259.367  Volume: 340.375
  Hydrophobic surface: 434.765  Hydrophilic surface: 136.783
 
 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: 0
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Parent related molecule:


MMs00646941
CHEMBRIDGE-ZINC00945525