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NCID-ZINC04539126

 MMsINC code: MMs02390947
Type: Neutral
Formula: C12H15N3O7
SMILES:   OC(C(O)C(O)\C=N\NC(=O)c1ccncc1)C(O)C(O)=O
InChI:   InChI=1/C12H15N3O7/c16-7(8(17)9(18)10(19)12(21)22)5-14-15-11(20)6-1-3-13-4-2-6/h1-5,7-10,16-19H,(H,15,20)(H,21,22)/b14-5+/t7-,8-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=112.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.266 g/mol  logS: 0.30221  SlogP: -2.6746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025707  Sterimol/B1: 2.54963  Sterimol/B2: 3.07885  Sterimol/B3: 3.73743
  Sterimol/B4: 5.21556  Sterimol/L: 17.9939 
 
 Surface and Volume Properties
  Accessible surface: 531.026  Positive charged surface: 347.012  Negative charged surface: 184.013  Volume: 263.625
  Hydrophobic surface: 224.986  Hydrophilic surface: 306.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02390948
NCID-ZINC04539126