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IBS-ZINC02426113

 MMsINC code: MMs01860157
Type: Neutral
Formula: C12H20N4O3
SMILES:   OC(=O)C(NC(=O)NCCCn1ccnc1)C(C)C
InChI:   InChI=1/C12H20N4O3/c1-9(2)10(11(17)18)15-12(19)14-4-3-6-16-7-5-13-8-16/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=14.2587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.317 g/mol  logS: -0.82526  SlogP: 0.948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429992  Sterimol/B1: 3.25545  Sterimol/B2: 3.33224  Sterimol/B3: 3.40229
  Sterimol/B4: 5.37805  Sterimol/L: 16.5922 
 
 Surface and Volume Properties
  Accessible surface: 519.605  Positive charged surface: 392.7  Negative charged surface: 126.905  Volume: 259.125
  Hydrophobic surface: 314.387  Hydrophilic surface: 205.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01860158
IBS-ZINC02426113