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PUBCHEM-ZINC06371867

 MMsINC code: MMs03690037
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)C(CC(=O)N(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H16N2O3/c1-16(2)13(17)7-10(14(18)19)11-8-15-12-6-4-3-5-9(11)12/h3-6,8,10,15H,7H2,1-2H3,(H,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -1.52871  SlogP: 1.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161995  Sterimol/B1: 3.3566  Sterimol/B2: 4.09183  Sterimol/B3: 4.11335
  Sterimol/B4: 4.79421  Sterimol/L: 14.568 
 
 Surface and Volume Properties
  Accessible surface: 495.245  Positive charged surface: 332.628  Negative charged surface: 157.775  Volume: 248.375
  Hydrophobic surface: 351.454  Hydrophilic surface: 143.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03690038
PUBCHEM-ZINC06371867