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PUBCHEM-ZINC03131432

 MMsINC code: MMs02998878
Type: Neutral
Formula: C7H12N2O3
SMILES:   O=C1N(C)C(CO)C(=O)NC1C
InChI:   InChI=1/C7H12N2O3/c1-4-7(12)9(2)5(3-10)6(11)8-4/h4-5,10H,3H2,1-2H3,(H,8,11)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=74.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: -0.1032  SlogP: -1.676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404643  Sterimol/B1: 2.68366  Sterimol/B2: 3.93511  Sterimol/B3: 4.40378
  Sterimol/B4: 4.66069  Sterimol/L: 8.95723 
 
 Surface and Volume Properties
  Accessible surface: 337.123  Positive charged surface: 253.445  Negative charged surface: 83.6788  Volume: 156.875
  Hydrophobic surface: 181.661  Hydrophilic surface: 155.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.