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NCID-ZINC05544717

 MMsINC code: MMs02473355
Type: Neutral
Formula: C12H13N3O7
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C(O)=O
InChI:   InChI=1/C12H13N3O7/c16-2-5-7(17)8(18)11(22-5)15-1-4(12(20)21)6-9(15)13-3-14-10(6)19/h1,3,5,7-8,11,16-18H,2H2,(H,20,21)(H,13,14,19)/t5-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=70.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.25 g/mol  logS: -0.27021  SlogP: -1.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864742  Sterimol/B1: 3.51565  Sterimol/B2: 3.64197  Sterimol/B3: 4.78252
  Sterimol/B4: 6.15256  Sterimol/L: 13.2435 
 
 Surface and Volume Properties
  Accessible surface: 494.387  Positive charged surface: 339.208  Negative charged surface: 155.178  Volume: 248.125
  Hydrophobic surface: 141.255  Hydrophilic surface: 353.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02473356
NCID-ZINC05544717