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PUBCHEM-ZINC05489065

 MMsINC code: MMs03284296
Type: Neutral
Formula: C16H15N3O
SMILES:   OC(C1(n2nnc3c2cccc3)CC1)c1ccccc1
InChI:   InChI=1/C16H15N3O/c20-15(12-6-2-1-3-7-12)16(10-11-16)19-14-9-5-4-8-13(14)17-18-19/h1-9,15,20H,10-11H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=81.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -3.16841  SlogP: 3.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789112  Sterimol/B1: 3.28248  Sterimol/B2: 3.65703  Sterimol/B3: 4.03044
  Sterimol/B4: 5.88819  Sterimol/L: 14.0031 
 
 Surface and Volume Properties
  Accessible surface: 469.916  Positive charged surface: 229.167  Negative charged surface: 240.749  Volume: 261.5
  Hydrophobic surface: 346.917  Hydrophilic surface: 122.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.