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NCID-ZINC01729797

MMsINC code: MMs02352938

Type: Ionized
Formula: C8H13N2O3-
SMILES:   O=C1N(CC(=O)[O-])C(NC1C)(C)C
InChI:   InChI=1/C8H14N2O3/c1-5-7(13)10(4-6(11)12)8(2,3)9-5/h5,9H,4H2,1-3H3,(H,11,12)/p-1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.203 g/mol  logS: -0.86678  SlogP: -1.7073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321351  Sterimol/B1: 3.13162  Sterimol/B2: 3.48914  Sterimol/B3: 3.71017
  Sterimol/B4: 5.04365  Sterimol/L: 10.5542 
 
 Surface and Volume Properties
  Accessible surface: 364.935  Positive charged surface: 215.767  Negative charged surface: 149.168  Volume: 175
  Hydrophobic surface: 183.42  Hydrophilic surface: 181.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02352937
NCID-ZINC01729797