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CHEMDIV-ZINC02686102

 MMsINC code: MMs00883909
Type: Neutral
Formula: C12H15N3O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1nnc2c1cccc2
InChI:   InChI=1/C12H15N3O5/c16-5-8-9(17)10(18)11(19)12(20-8)15-7-4-2-1-3-6(7)13-14-15/h1-4,8-12,16-19H,5H2/t8-,9-,10+,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=107.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.268 g/mol  logS: -0.41272  SlogP: -1.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170378  Sterimol/B1: 3.48976  Sterimol/B2: 4.05298  Sterimol/B3: 4.95494
  Sterimol/B4: 5.24915  Sterimol/L: 12.6136 
 
 Surface and Volume Properties
  Accessible surface: 466.141  Positive charged surface: 292.437  Negative charged surface: 173.703  Volume: 238.375
  Hydrophobic surface: 246.633  Hydrophilic surface: 219.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00883910
CHEMDIV-ZINC02686102