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ASINEX-ZINC00063253

 MMsINC code: MMs00067527
Type: Neutral
Formula: C13H11N3O5
SMILES:   OC(=O)c1cccc([N+](=O)[O-])c1C(=O)n1nc(cc1C)C
InChI:   InChI=1/C13H11N3O5/c1-7-6-8(2)15(14-7)12(17)11-9(13(18)19)4-3-5-10(11)16(20)21/h3-6H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.247 g/mol  logS: -3.25655  SlogP: 1.79484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359105  Sterimol/B1: 2.2187  Sterimol/B2: 4.66364  Sterimol/B3: 6.28078
  Sterimol/B4: 7.14165  Sterimol/L: 12.0612 
 
 Surface and Volume Properties
  Accessible surface: 478.445  Positive charged surface: 250.071  Negative charged surface: 228.375  Volume: 243.75
  Hydrophobic surface: 311.38  Hydrophilic surface: 167.065
 
 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


MMs00067528
ASINEX-ZINC00063253