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COMGENEX-ZINC06774042

 MMsINC code: MMs01206044
Type: Neutral
Formula: C14H15N2O3-
SMILES:   O(C)c1ccc(-n2ncc(C(=O)[O-])c2C(C)C)cc1
InChI:   InChI=1/C14H16N2O3/c1-9(2)13-12(14(17)18)8-15-16(13)10-4-6-11(19-3)7-5-10/h4-9H,1-3H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=62.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -2.53595  SlogP: 1.3678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072821  Sterimol/B1: 2.35069  Sterimol/B2: 2.49396  Sterimol/B3: 4.60837
  Sterimol/B4: 6.9502  Sterimol/L: 14.9121 
 
 Surface and Volume Properties
  Accessible surface: 472.823  Positive charged surface: 300.108  Negative charged surface: 172.715  Volume: 251.25
  Hydrophobic surface: 341.204  Hydrophilic surface: 131.619
 
 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


MMs01206045
COMGENEX-ZINC06774042