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NCID-ZINC05045480

 MMsINC code: MMs02431085
Type: Ionized
Formula: C11H13N3O5
SMILES:   O1C(CO)C(O)C([O-])C1N1C=Cc2[n+](cc[nH]2)C1=O
InChI:   InChI=1/C11H12N3O5/c15-5-6-8(16)9(17)10(19-6)14-3-1-7-12-2-4-13(7)11(14)18/h1-4,6,8-10,15-16H,5H2/q-1/p+1/t6-,8+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: 0.15584  SlogP: -1.5662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918149  Sterimol/B1: 2.61427  Sterimol/B2: 2.69807  Sterimol/B3: 3.9982
  Sterimol/B4: 6.10169  Sterimol/L: 12.5201 
 
 Surface and Volume Properties
  Accessible surface: 437.328  Positive charged surface: 308.092  Negative charged surface: 129.236  Volume: 223.375
  Hydrophobic surface: 206.749  Hydrophilic surface: 230.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 2
  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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Parent related molecule:


MMs02431084
NCID-ZINC05045480