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NCID-ZINC05352834

 MMsINC code: MMs02454489
Type: Ionized
Formula: C12H12N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=Cn3c(nnc3)-c2cc1
InChI:   InChI=1/C12H12N5O4/c18-3-7-8(19)9(20)12(21-7)17-2-1-6-10(17)13-4-16-5-14-15-11(6)16/h1-2,4-5,7-9,12,18-19H,3H2/q-1/t7-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=65.4405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.259 g/mol  logS: -1.40437  SlogP: -0.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104729  Sterimol/B1: 2.46833  Sterimol/B2: 3.54188  Sterimol/B3: 4.66589
  Sterimol/B4: 6.19695  Sterimol/L: 14.4005 
 
 Surface and Volume Properties
  Accessible surface: 471.946  Positive charged surface: 281.417  Negative charged surface: 190.529  Volume: 241.5
  Hydrophobic surface: 255.966  Hydrophilic surface: 215.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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MMs02454488
NCID-ZINC05352834