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CHEMDIV-ZINC04961427

 MMsINC code: MMs00974447
Type: Neutral
Formula: C18H19N3O3
SMILES:   O(C)c1cc(ccc1)-c1nn2c(N=C(C=C2C)C)c1C(OCC)=O
InChI:   InChI=1/C18H19N3O3/c1-5-24-18(22)15-16(13-7-6-8-14(10-13)23-4)20-21-12(3)9-11(2)19-17(15)21/h6-10H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=89.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.368 g/mol  logS: -4.37126  SlogP: 3.7022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686696  Sterimol/B1: 2.0904  Sterimol/B2: 2.51741  Sterimol/B3: 4.96755
  Sterimol/B4: 10.4484  Sterimol/L: 15.7932 
 
 Surface and Volume Properties
  Accessible surface: 606.969  Positive charged surface: 395.734  Negative charged surface: 211.235  Volume: 317.75
  Hydrophobic surface: 511.65  Hydrophilic surface: 95.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.