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TOSLAB-ZINC03771385

 MMsINC code: MMs03948454
Type: Neutral
Formula: C14H20N4O6
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNCC(=O)NC(CCC)C(O)=O
InChI:   InChI=1/C14H20N4O6/c1-4-5-9(13(22)23)16-10(19)7-15-6-8-11(20)17(2)14(24)18(3)12(8)21/h6,9,15H,4-5,7H2,1-3H3,(H,16,19)(H,22,23)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=31.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.336 g/mol  logS: -1.57752  SlogP: -1.1202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669274  Sterimol/B1: 2.47459  Sterimol/B2: 3.00027  Sterimol/B3: 5.86335
  Sterimol/B4: 6.2205  Sterimol/L: 17.7806 
 
 Surface and Volume Properties
  Accessible surface: 599.926  Positive charged surface: 430.431  Negative charged surface: 169.495  Volume: 303.875
  Hydrophobic surface: 348.355  Hydrophilic surface: 251.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03948455
TOSLAB-ZINC03771385