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PUBCHEM-ZINC05138312

 MMsINC code: MMs03210298
Type: Neutral
Formula: C12H22N4O5
SMILES:   O=C(NC(C(=O)NCC(=O)N)C)C(CC(C)C)C(=O)NO
InChI:   InChI=1/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=90.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.331 g/mol  logS: -2.25275  SlogP: -1.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729551  Sterimol/B1: 2.50243  Sterimol/B2: 3.92339  Sterimol/B3: 4.22097
  Sterimol/B4: 5.22676  Sterimol/L: 17.2516 
 
 Surface and Volume Properties
  Accessible surface: 539.884  Positive charged surface: 360.31  Negative charged surface: 179.574  Volume: 276.5
  Hydrophobic surface: 206.37  Hydrophilic surface: 333.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.