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PUBCHEM-ZINC06857135

 MMsINC code: MMs03877438
Type: Neutral
Formula: C13H13N3O5
SMILES:   Oc1c(cccc1[N+](=O)[O-])C1NC(=O)NC(=C)C1C(=O)C
InChI:   InChI=1/C13H13N3O5/c1-6-10(7(2)17)11(15-13(19)14-6)8-4-3-5-9(12(8)18)16(20)21/h3-5,10-11,18H,1H2,2H3,(H2,14,15,19)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.263 g/mol  logS: -2.60632  SlogP: 1.4687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223911  Sterimol/B1: 2.57491  Sterimol/B2: 3.96367  Sterimol/B3: 4.35242
  Sterimol/B4: 6.77388  Sterimol/L: 12.8894 
 
 Surface and Volume Properties
  Accessible surface: 466.307  Positive charged surface: 234.944  Negative charged surface: 231.363  Volume: 247.25
  Hydrophobic surface: 223.086  Hydrophilic surface: 243.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.