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NCID-ZINC04707121

 MMsINC code: MMs02395292
Type: Neutral
Formula: C13H20N2O4
SMILES:   O1C(CO)C(O)C(O)C1Nc1cc(C)c(cc1N)C
InChI:   InChI=1/C13H20N2O4/c1-6-3-8(14)9(4-7(6)2)15-13-12(18)11(17)10(5-16)19-13/h3-4,10-13,15-18H,5,14H2,1-2H3/t10-,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=117.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -1.41465  SlogP: -0.26346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149526  Sterimol/B1: 4.45734  Sterimol/B2: 4.5288  Sterimol/B3: 4.63556
  Sterimol/B4: 4.99594  Sterimol/L: 13.6474 
 
 Surface and Volume Properties
  Accessible surface: 504.415  Positive charged surface: 360.322  Negative charged surface: 144.093  Volume: 252.75
  Hydrophobic surface: 302.99  Hydrophilic surface: 201.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.