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ASINEX-ZINC01926703

 MMsINC code: MMs00260090
Type: Neutral
Formula: C7H12N2O3
SMILES:   O=C1NCCN(C)C1CC(O)=O
InChI:   InChI=1/C7H12N2O3/c1-9-3-2-8-7(12)5(9)4-6(10)11/h5H,2-4H2,1H3,(H,8,12)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=41.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: 0.3124  SlogP: -1.1087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293931  Sterimol/B1: 2.04682  Sterimol/B2: 3.04623  Sterimol/B3: 3.44618
  Sterimol/B4: 6.19891  Sterimol/L: 9.88996 
 
 Surface and Volume Properties
  Accessible surface: 342.557  Positive charged surface: 265.268  Negative charged surface: 77.2896  Volume: 156.125
  Hydrophobic surface: 198.205  Hydrophilic surface: 144.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.