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PUBCHEM-ZINC01472999

 MMsINC code: MMs02811233
Type: Neutral
Formula: C20H17N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccncc1)C(C)C
InChI:   InChI=1/C20H17N5/c1-13(2)15-11-19(23-14-7-9-22-10-8-14)25-18-6-4-3-5-17(18)24-20(25)16(15)12-21/h3-11,13H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.391 g/mol  logS: -4.86642  SlogP: 4.28858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119757  Sterimol/B1: 3.34681  Sterimol/B2: 4.43367  Sterimol/B3: 4.57007
  Sterimol/B4: 6.9731  Sterimol/L: 13.4453 
 
 Surface and Volume Properties
  Accessible surface: 557.216  Positive charged surface: 352.621  Negative charged surface: 204.596  Volume: 320.625
  Hydrophobic surface: 393.443  Hydrophilic surface: 163.773
 
 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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Ions/Tautomers related molecules: no related molecules available.