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PUBCHEM-ZINC05930601

 MMsINC code: MMs03449228
Type: Neutral
Formula: C19H18N6O
SMILES:   O(c1c(cc(cc1C)C)C)c1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C19H18N6O/c1-11-8-12(2)16(13(3)9-11)26-19-24-17(21)23-18(25-19)22-15-6-4-14(10-20)5-7-15/h4-9H,1-3H3,(H3,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=13.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.394 g/mol  logS: -6.52512  SlogP: 3.78664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840207  Sterimol/B1: 2.9832  Sterimol/B2: 3.00046  Sterimol/B3: 5.35758
  Sterimol/B4: 5.53745  Sterimol/L: 19.5283 
 
 Surface and Volume Properties
  Accessible surface: 620.629  Positive charged surface: 379.909  Negative charged surface: 240.72  Volume: 333.5
  Hydrophobic surface: 418.744  Hydrophilic surface: 201.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.