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PUBCHEM-ZINC04824883

 MMsINC code: MMs03175878
Type: Neutral
Formula: C12H15N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1N)cccc2
InChI:   InChI=1/C12H15N3O4/c13-12-14-6-3-1-2-4-7(6)15(12)11-10(18)9(17)8(5-16)19-11/h1-4,8-11,16-18H,5H2,(H2,13,14)/t8-,9+,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=83.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -1.5858  SlogP: -0.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132879  Sterimol/B1: 3.60746  Sterimol/B2: 3.84001  Sterimol/B3: 4.55475
  Sterimol/B4: 4.81306  Sterimol/L: 13.6792 
 
 Surface and Volume Properties
  Accessible surface: 461.963  Positive charged surface: 312.514  Negative charged surface: 149.449  Volume: 232.375
  Hydrophobic surface: 254.527  Hydrophilic surface: 207.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.