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NCID-ZINC04990795

 MMsINC code: MMs02424788
Type: Ionized
Formula: C13H14N3O5-
SMILES:   O1C(CO)C(O)C([O-])C1N1c2c(cccc2)C(=NC1=O)N
InChI:   InChI=1/C13H14N3O5/c14-11-6-3-1-2-4-7(6)16(13(20)15-11)12-10(19)9(18)8(5-17)21-12/h1-4,8-10,12,17-18H,5H2,(H2,14,15,20)/q-1/t8-,9+,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=50.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.271 g/mol  logS: -1.66878  SlogP: -0.7909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913116  Sterimol/B1: 3.16655  Sterimol/B2: 3.27427  Sterimol/B3: 4.32856
  Sterimol/B4: 6.54688  Sterimol/L: 13.1611 
 
 Surface and Volume Properties
  Accessible surface: 464.821  Positive charged surface: 284.476  Negative charged surface: 180.345  Volume: 251.25
  Hydrophobic surface: 243.365  Hydrophilic surface: 221.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02424787
NCID-ZINC04990795