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NCID-ZINC01728894

 MMsINC code: MMs02352127
Type: Neutral
Formula: C11H16N2O3
SMILES:   OC(C(NC(=O)C)CO)c1ccc(N)cc1
InChI:   InChI=1/C11H16N2O3/c1-7(15)13-10(6-14)11(16)8-2-4-9(12)5-3-8/h2-5,10-11,14,16H,6,12H2,1H3,(H,13,15)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -0.85417  SlogP: -0.1053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159028  Sterimol/B1: 2.10135  Sterimol/B2: 3.29444  Sterimol/B3: 4.01828
  Sterimol/B4: 7.74333  Sterimol/L: 12.1355 
 
 Surface and Volume Properties
  Accessible surface: 443.183  Positive charged surface: 296.625  Negative charged surface: 146.559  Volume: 218
  Hydrophobic surface: 261.283  Hydrophilic surface: 181.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.