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NCID-ZINC01645841

 MMsINC code: MMs02286588
Type: Neutral
Formula: C11H15N3O4
SMILES:   OC(=O)C(NC(=O)C(N)Cc1[nH+]cc([O-])cc1)C
InChI:   InChI=1/C11H15N3O4/c1-6(11(17)18)14-10(16)9(12)4-7-2-3-8(15)5-13-7/h2-3,5-6,9,15H,4,12H2,1H3,(H,14,16)(H,17,18)/t6-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=59.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -0.37578  SlogP: -0.89643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064468  Sterimol/B1: 2.04975  Sterimol/B2: 3.49276  Sterimol/B3: 4.62428
  Sterimol/B4: 4.7605  Sterimol/L: 15.7962 
 
 Surface and Volume Properties
  Accessible surface: 470.057  Positive charged surface: 285.346  Negative charged surface: 184.71  Volume: 229.125
  Hydrophobic surface: 195.458  Hydrophilic surface: 274.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  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


MMs02286589
NCID-ZINC01645841