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PUBCHEM-ZINC04265080

 MMsINC code: MMs03109544
Type: Neutral
Formula: C17H14N6
SMILES:   n1cnc(NCc2ncc(nc2)C)cc1-c1cc(ccc1)C#N
InChI:   InChI=1/C17H14N6/c1-12-8-20-15(9-19-12)10-21-17-6-16(22-11-23-17)14-4-2-3-13(5-14)7-18/h2-6,8-9,11H,10H2,1H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.341 g/mol  logS: -2.8595  SlogP: 2.9922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229605  Sterimol/B1: 3.5672  Sterimol/B2: 3.59517  Sterimol/B3: 4.28361
  Sterimol/B4: 6.29441  Sterimol/L: 19.5286 
 
 Surface and Volume Properties
  Accessible surface: 565.979  Positive charged surface: 371.193  Negative charged surface: 189.838  Volume: 293.75
  Hydrophobic surface: 366.828  Hydrophilic surface: 199.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.