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PUBCHEM-ZINC05582346

 MMsINC code: MMs03313717
Type: Neutral
Formula: C17H18N8
SMILES:   n1c(nc(nc1N1N=C(CC1(C)C)C)N)/C(=C\c1ccncc1)/C#N
InChI:   InChI=1/C17H18N8/c1-11-9-17(2,3)25(24-11)16-22-14(21-15(19)23-16)13(10-18)8-12-4-6-20-7-5-12/h4-8H,9H2,1-3H3,(H2,19,21,22,23)/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.387 g/mol  logS: -3.50353  SlogP: 2.27758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371908  Sterimol/B1: 2.08332  Sterimol/B2: 3.31871  Sterimol/B3: 3.9221
  Sterimol/B4: 9.39233  Sterimol/L: 16.3442 
 
 Surface and Volume Properties
  Accessible surface: 605.848  Positive charged surface: 413.754  Negative charged surface: 192.094  Volume: 321.375
  Hydrophobic surface: 378.393  Hydrophilic surface: 227.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.