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CHEMDIV-ZINC06753295

 MMsINC code: MMs01016443
Type: Neutral
Formula: C19H17N3O3
SMILES:   O(C)c1cc(OC)ccc1C1NC(=O)c2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C19H17N3O3/c1-24-12-8-9-13(14(10-12)25-2)17-15-16(11-6-4-3-5-7-11)21-22-18(15)19(23)20-17/h3-10,17H,1-2H3,(H,20,23)(H,21,22)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=106.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -4.50621  SlogP: 3.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332124  Sterimol/B1: 2.33851  Sterimol/B2: 2.86466  Sterimol/B3: 7.18797
  Sterimol/B4: 9.17185  Sterimol/L: 12.3137 
 
 Surface and Volume Properties
  Accessible surface: 561.822  Positive charged surface: 379.258  Negative charged surface: 182.563  Volume: 311.5
  Hydrophobic surface: 404.129  Hydrophilic surface: 157.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.