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PUBCHEM-ZINC06486891

 MMsINC code: MMs03761702
Type: Neutral
Formula: C8H17N3O4
SMILES:   OC(C(NC(=O)C(N)C)CO)C(N)C=O
InChI:   InChI=1/C8H17N3O4/c1-4(9)8(15)11-6(3-13)7(14)5(10)2-12/h2,4-7,13-14H,3,9-10H2,1H3,(H,11,15)/t4-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=74.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.241 g/mol  logS: 0.89949  SlogP: -3.3022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180433  Sterimol/B1: 2.47716  Sterimol/B2: 4.18156  Sterimol/B3: 4.44555
  Sterimol/B4: 4.91764  Sterimol/L: 11.8712 
 
 Surface and Volume Properties
  Accessible surface: 426.804  Positive charged surface: 315.613  Negative charged surface: 111.192  Volume: 202.875
  Hydrophobic surface: 149.514  Hydrophilic surface: 277.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03761703
PUBCHEM-ZINC06486891