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ASINEX-ZINC05003685

 MMsINC code: MMs00433183
Type: Neutral
Formula: C13H13N3O6
SMILES:   Oc1cc(ccc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C13H13N3O6/c1-6-10(12(18)22-2)11(15-13(19)14-6)7-3-4-8(16(20)21)9(17)5-7/h3-5,11,17H,1-2H3,(H2,14,15,19)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.262 g/mol  logS: -2.94584  SlogP: 1.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168269  Sterimol/B1: 2.53974  Sterimol/B2: 4.82573  Sterimol/B3: 5.05883
  Sterimol/B4: 5.76205  Sterimol/L: 13.31 
 
 Surface and Volume Properties
  Accessible surface: 481.749  Positive charged surface: 278.214  Negative charged surface: 203.535  Volume: 253.75
  Hydrophobic surface: 252.728  Hydrophilic surface: 229.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.