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COMGENEX-ZINC06771455

 MMsINC code: MMs01204412
Type: Neutral
Formula: C16H19N2O3-
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C16H20N2O3/c1-10(2)9-14-15(16(19)20)11(3)18(17-14)12-5-7-13(21-4)8-6-12/h5-8,10H,9H2,1-4H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=62.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -3.67801  SlogP: 1.75129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438132  Sterimol/B1: 2.77643  Sterimol/B2: 3.1352  Sterimol/B3: 3.75031
  Sterimol/B4: 7.4168  Sterimol/L: 16.0929 
 
 Surface and Volume Properties
  Accessible surface: 538.384  Positive charged surface: 347.85  Negative charged surface: 190.535  Volume: 286.875
  Hydrophobic surface: 411.151  Hydrophilic surface: 127.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01204413
COMGENEX-ZINC06771455