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NCID-ZINC01658820

 MMsINC code: MMs02296626
Type: Neutral
Formula: C9H13N3O3
SMILES:   O(CC)C(=O)Nc1[nH]cc(C)c1C(=O)N
InChI:   InChI=1/C9H13N3O3/c1-3-15-9(14)12-8-6(7(10)13)5(2)4-11-8/h4,11H,3H2,1-2H3,(H2,10,13)(H,12,14)

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Potential Energy
Epot(MMFF94)=11.0254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -1.15807  SlogP: 0.99042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032843  Sterimol/B1: 2.87261  Sterimol/B2: 3.27002  Sterimol/B3: 4.33709
  Sterimol/B4: 4.84336  Sterimol/L: 14.0573 
 
 Surface and Volume Properties
  Accessible surface: 439.975  Positive charged surface: 283.67  Negative charged surface: 156.305  Volume: 196.125
  Hydrophobic surface: 223.602  Hydrophilic surface: 216.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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: no related molecules available.