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NCID-ZINC04775771

 MMsINC code: MMs02404302
Type: Ionized
Formula: C12H14N3O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(OC)c2cc1
InChI:   InChI=1/C12H14N3O5/c1-19-11-6-2-3-15(10(6)13-5-14-11)12-9(18)8(17)7(4-16)20-12/h2-3,5,7-9,12,16-17H,4H2,1H3/q-1/t7-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=54.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.26 g/mol  logS: -1.70646  SlogP: -0.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080947  Sterimol/B1: 3.55144  Sterimol/B2: 3.66496  Sterimol/B3: 3.8049
  Sterimol/B4: 4.71958  Sterimol/L: 15.1148 
 
 Surface and Volume Properties
  Accessible surface: 481.419  Positive charged surface: 336.334  Negative charged surface: 139.162  Volume: 242.25
  Hydrophobic surface: 285.552  Hydrophilic surface: 195.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs02404301
NCID-ZINC04775771