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NCID-ZINC04707119

 MMsINC code: MMs02395291
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)=118.19 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: 0.0889607  Sterimol/B1: 3.67307  Sterimol/B2: 3.992  Sterimol/B3: 4.03513
  Sterimol/B4: 5.29689  Sterimol/L: 14.0193 
 
 Surface and Volume Properties
  Accessible surface: 499.524  Positive charged surface: 359.119  Negative charged surface: 140.405  Volume: 255
  Hydrophobic surface: 311.13  Hydrophilic surface: 188.394
 
 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.