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MAYBRIDGE-ZINC00070169

 MMsINC code: MMs02127277
Type: Neutral
Formula: C12H18N4O4
SMILES:   O=C1N(C)C(=O)N(C=2NCN(CC1=2)CCCC(O)=O)C
InChI:   InChI=1/C12H18N4O4/c1-14-10-8(11(19)15(2)12(14)20)6-16(7-13-10)5-3-4-9(17)18/h13H,3-7H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=-22.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.3 g/mol  logS: -0.16412  SlogP: -0.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336979  Sterimol/B1: 1.969  Sterimol/B2: 2.78349  Sterimol/B3: 3.35123
  Sterimol/B4: 7.13188  Sterimol/L: 16.2825 
 
 Surface and Volume Properties
  Accessible surface: 499.673  Positive charged surface: 387.224  Negative charged surface: 112.449  Volume: 255
  Hydrophobic surface: 290.96  Hydrophilic surface: 208.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02127278
MAYBRIDGE-ZINC00070169