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MAYBRIDGE-ZINC00150537

 MMsINC code: MMs02141602
Type: Neutral
Formula: C12H11N3O5
SMILES:   o1nc(nc1CCCC(O)=O)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=57.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.236 g/mol  logS: -4.08852  SlogP: 2.05207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443451  Sterimol/B1: 2.54369  Sterimol/B2: 3.14235  Sterimol/B3: 4.00824
  Sterimol/B4: 6.0512  Sterimol/L: 17.3663 
 
 Surface and Volume Properties
  Accessible surface: 498.743  Positive charged surface: 253.81  Negative charged surface: 244.932  Volume: 235.625
  Hydrophobic surface: 269.663  Hydrophilic surface: 229.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02141603
MAYBRIDGE-ZINC00150537