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BACHEM-ZINC02534404

 MMsINC code: MMs00483505
Type: Neutral
Formula: C11H16N4O5
SMILES:   OC(=O)C(NC(=O)CCC(N)C(O)=O)Cc1nc[nH]c1
InChI:   InChI=1/C11H16N4O5/c12-7(10(17)18)1-2-9(16)15-8(11(19)20)3-6-4-13-5-14-6/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -0.11635  SlogP: -1.28633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101322  Sterimol/B1: 2.57224  Sterimol/B2: 3.39408  Sterimol/B3: 4.1595
  Sterimol/B4: 7.42306  Sterimol/L: 13.3908 
 
 Surface and Volume Properties
  Accessible surface: 517.335  Positive charged surface: 354.987  Negative charged surface: 162.348  Volume: 248.125
  Hydrophobic surface: 193.564  Hydrophilic surface: 323.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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.