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NCID-ZINC04887644

 MMsINC code: MMs02412956
Type: Neutral
Formula: C13H17N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2cc(C)c(cc12)C
InChI:   InChI=1/C13H17N3O4/c1-6-3-8-9(4-7(6)2)16(15-14-8)13-12(19)11(18)10(5-17)20-13/h3-4,10-13,17-19H,5H2,1-2H3/t10-,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=107.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.296 g/mol  logS: -1.5631  SlogP: -0.24486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672858  Sterimol/B1: 3.14223  Sterimol/B2: 3.17954  Sterimol/B3: 3.72558
  Sterimol/B4: 5.32831  Sterimol/L: 14.0454 
 
 Surface and Volume Properties
  Accessible surface: 496.004  Positive charged surface: 309.194  Negative charged surface: 186.81  Volume: 252.875
  Hydrophobic surface: 296.354  Hydrophilic surface: 199.65
 
 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


MMs02412957
NCID-ZINC04887644