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IFLAB-ZINC04107342

 MMsINC code: MMs02016698
Type: Neutral
Formula: C19H17N3O2
SMILES:   o1c(nnc1NC(=O)c1ccccc1)-c1cc2CCCCc2cc1
InChI:   InChI=1/C19H17N3O2/c23-17(14-7-2-1-3-8-14)20-19-22-21-18(24-19)16-11-10-13-6-4-5-9-15(13)12-16/h1-3,7-8,10-12H,4-6,9H2,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=65.0483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -7.79988  SlogP: 3.86764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00655924  Sterimol/B1: 2.9431  Sterimol/B2: 2.96054  Sterimol/B3: 3.85685
  Sterimol/B4: 4.35558  Sterimol/L: 20.021 
 
 Surface and Volume Properties
  Accessible surface: 582.817  Positive charged surface: 344.398  Negative charged surface: 238.419  Volume: 306.75
  Hydrophobic surface: 465.177  Hydrophilic surface: 117.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.