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NCID-ZINC04775771

 MMsINC code: MMs02404301
Type: Neutral
Formula: C12H15N3O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(OC)c2cc1
InChI:   InChI=1/C12H15N3O5/c1-19-11-6-2-3-15(10(6)13-5-14-11)12-9(18)8(17)7(4-16)20-12/h2-3,5,7-9,12,16-18H,4H2,1H3/t7-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=102.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.268 g/mol  logS: -1.63494  SlogP: -0.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528771  Sterimol/B1: 2.93145  Sterimol/B2: 3.33217  Sterimol/B3: 3.77244
  Sterimol/B4: 5.52259  Sterimol/L: 14.1828 
 
 Surface and Volume Properties
  Accessible surface: 487.071  Positive charged surface: 367.654  Negative charged surface: 113.167  Volume: 244
  Hydrophobic surface: 262.111  Hydrophilic surface: 224.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02404302
NCID-ZINC04775771