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PUBCHEM-ZINC06255957

 MMsINC code: MMs03641408
Type: Neutral
Formula: C13H17N3O5
SMILES:   OC(=O)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)CC(C)C
InChI:   InChI=1/C13H17N3O5/c1-8(2)7-11(12(17)18)15-13(19)14-9-3-5-10(6-4-9)16(20)21/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.295 g/mol  logS: -3.77368  SlogP: 2.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987811  Sterimol/B1: 2.74045  Sterimol/B2: 2.80212  Sterimol/B3: 4.5513
  Sterimol/B4: 6.62308  Sterimol/L: 16.2637 
 
 Surface and Volume Properties
  Accessible surface: 531.065  Positive charged surface: 287.452  Negative charged surface: 243.613  Volume: 264.75
  Hydrophobic surface: 274.069  Hydrophilic surface: 256.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03641409
PUBCHEM-ZINC06255957