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PUBCHEM-ZINC06613649

 MMsINC code: MMs03818726
Type: Neutral
Formula: C10H17N3O4
SMILES:   OC1C(N)C=C(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C10H17N3O4/c11-6-3-5(4-7(14)9(6)16)10(17)13-2-1-8(12)15/h3,6-7,9,14,16H,1-2,4,11H2,(H2,12,15)(H,13,17)/t6-,7+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=26.9683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: 0.24396  SlogP: -2.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319241  Sterimol/B1: 2.81736  Sterimol/B2: 2.97587  Sterimol/B3: 3.75528
  Sterimol/B4: 5.01497  Sterimol/L: 15.3584 
 
 Surface and Volume Properties
  Accessible surface: 470.962  Positive charged surface: 338.119  Negative charged surface: 132.843  Volume: 218.875
  Hydrophobic surface: 159.465  Hydrophilic surface: 311.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03818727
PUBCHEM-ZINC06613649