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PUBCHEM-ZINC05134634

 MMsINC code: MMs03209623
Type: Neutral
Formula: C8H13N3O5
SMILES:   OC(=O)C(NC(=O)C1N(N=O)CCC1)CO
InChI:   InChI=1/C8H13N3O5/c12-4-5(8(14)15)9-7(13)6-2-1-3-11(6)10-16/h5-6,12H,1-4H2,(H,9,13)(H,14,15)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=51.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.208 g/mol  logS: -0.30908  SlogP: -1.3061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149832  Sterimol/B1: 2.44178  Sterimol/B2: 2.9278  Sterimol/B3: 4.10816
  Sterimol/B4: 5.57764  Sterimol/L: 11.8481 
 
 Surface and Volume Properties
  Accessible surface: 425.461  Positive charged surface: 276.769  Negative charged surface: 148.692  Volume: 195.25
  Hydrophobic surface: 266.249  Hydrophilic surface: 159.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03209624
PUBCHEM-ZINC05134634