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VITASM-ZINC04741198

 MMsINC code: MMs03963769
Type: Neutral
Formula: C16H19N5
SMILES:   n1n(c(\N=C\N(CCCC)C)c(c1)C#N)-c1ccccc1
InChI:   InChI=1/C16H19N5/c1-3-4-10-20(2)13-18-16-14(11-17)12-19-21(16)15-8-6-5-7-9-15/h5-9,12-13H,3-4,10H2,1-2H3/b18-13+

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Potential Energy
Epot(MMFF94)=68.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.363 g/mol  logS: -3.33233  SlogP: 3.13568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124623  Sterimol/B1: 2.40082  Sterimol/B2: 4.81399  Sterimol/B3: 5.14494
  Sterimol/B4: 8.22647  Sterimol/L: 13.6552 
 
 Surface and Volume Properties
  Accessible surface: 547.979  Positive charged surface: 366.007  Negative charged surface: 181.972  Volume: 293.875
  Hydrophobic surface: 424.801  Hydrophilic surface: 123.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.