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IBS-ZINC04038098

 MMsINC code: MMs01876353
Type: Neutral
Formula: C17H16N4O2
SMILES:   Oc1ccc(cc1-c1n[nH]c(c1)C(=O)NCc1ccncc1)C
InChI:   InChI=1/C17H16N4O2/c1-11-2-3-16(22)13(8-11)14-9-15(21-20-14)17(23)19-10-12-4-6-18-7-5-12/h2-9,22H,10H2,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=56.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.13688  SlogP: 2.68212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302332  Sterimol/B1: 2.26323  Sterimol/B2: 3.5789  Sterimol/B3: 3.67232
  Sterimol/B4: 6.46329  Sterimol/L: 17.8127 
 
 Surface and Volume Properties
  Accessible surface: 565.532  Positive charged surface: 363.861  Negative charged surface: 201.67  Volume: 292.375
  Hydrophobic surface: 404.886  Hydrophilic surface: 160.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.