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NCID-ZINC01729798

 MMsINC code: MMs02352939
Type: Neutral
Formula: C7H12N2O3
SMILES:   O=C1N(CC(O)=O)C(NC1)(C)C
InChI:   InChI=1/C7H12N2O3/c1-7(2)8-3-5(10)9(7)4-6(11)12/h8H,3-4H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=19.6669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: -0.27912  SlogP: -0.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340243  Sterimol/B1: 2.14667  Sterimol/B2: 3.00384  Sterimol/B3: 4.88485
  Sterimol/B4: 5.47516  Sterimol/L: 9.76293 
 
 Surface and Volume Properties
  Accessible surface: 345.577  Positive charged surface: 232.277  Negative charged surface: 113.3  Volume: 160.625
  Hydrophobic surface: 153.814  Hydrophilic surface: 191.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02352940
NCID-ZINC01729798