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IBS-ZINC00473116

MMsINC code: MMs01736438

Type: Neutral
Formula: C16H15N3O
SMILES:   Oc1ccccc1-c1nc(nn1-c1ccccc1)CC
InChI:   InChI=1/C16H15N3O/c1-2-15-17-16(13-10-6-7-11-14(13)20)19(18-15)12-8-4-3-5-9-12/h3-11,20H,2H2,1H3

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Potential Energy
Epot(MMFF94)=83.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -4.21902  SlogP: 3.20227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131395  Sterimol/B1: 2.8645  Sterimol/B2: 4.37981  Sterimol/B3: 5.78392
  Sterimol/B4: 6.16859  Sterimol/L: 12.6479 
 
 Surface and Volume Properties
  Accessible surface: 508.332  Positive charged surface: 314.813  Negative charged surface: 193.519  Volume: 262.875
  Hydrophobic surface: 418.783  Hydrophilic surface: 89.549
 
 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.