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PUBCHEM-ZINC05997673

 MMsINC code: MMs03481689
Type: Neutral
Formula: C16H16N4O
SMILES:   O=C(NC1CCCC1)\C(=C\c1c2-c([nH]ccc2)nc1)\C#N
InChI:   InChI=1/C16H16N4O/c17-9-11(16(21)20-13-4-1-2-5-13)8-12-10-19-15-14(12)6-3-7-18-15/h3,6-8,10,13H,1-2,4-5H2,(H,18,19)(H,20,21)/b11-8+

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Potential Energy
Epot(MMFF94)=72.9797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -4.12109  SlogP: 2.48028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439146  Sterimol/B1: 2.46375  Sterimol/B2: 3.36845  Sterimol/B3: 3.56685
  Sterimol/B4: 5.55473  Sterimol/L: 17.0366 
 
 Surface and Volume Properties
  Accessible surface: 535.698  Positive charged surface: 320.157  Negative charged surface: 209.804  Volume: 272.75
  Hydrophobic surface: 379.419  Hydrophilic surface: 156.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.