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CHEMBLOCK-ZINC01430473

 MMsINC code: MMs00523512
Type: Neutral
Formula: C12H20N4O4
SMILES:   O=C1N(C2N(CCCC(O)=O)C(=O)NC2N1CC)CC
InChI:   InChI=1/C12H20N4O4/c1-3-14-9-10(15(4-2)12(14)20)16(11(19)13-9)7-5-6-8(17)18/h9-10H,3-7H2,1-2H3,(H,13,19)(H,17,18)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-19.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.316 g/mol  logS: -0.09324  SlogP: 0.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853843  Sterimol/B1: 2.56548  Sterimol/B2: 3.28926  Sterimol/B3: 4.27523
  Sterimol/B4: 7.03254  Sterimol/L: 15.5708 
 
 Surface and Volume Properties
  Accessible surface: 509.144  Positive charged surface: 351.469  Negative charged surface: 157.675  Volume: 261
  Hydrophobic surface: 269.908  Hydrophilic surface: 239.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00523513
CHEMBLOCK-ZINC01430473