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NCID-ZINC01581137

 MMsINC code: MMs02238587
Type: Neutral
Formula: C12H9N3O4
SMILES:   OC1Nc2c(ccc([N+](=O)[O-])c2)C(=O)n2c1ccc2
InChI:   InChI=1/C12H9N3O4/c16-11-10-2-1-5-14(10)12(17)8-4-3-7(15(18)19)6-9(8)13-11/h1-6,11,13,16H/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.221 g/mol  logS: -2.41752  SlogP: 1.5967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442577  Sterimol/B1: 2.85929  Sterimol/B2: 3.26636  Sterimol/B3: 3.80783
  Sterimol/B4: 4.59218  Sterimol/L: 13.9308 
 
 Surface and Volume Properties
  Accessible surface: 424.291  Positive charged surface: 198.798  Negative charged surface: 225.493  Volume: 214.375
  Hydrophobic surface: 221.839  Hydrophilic surface: 202.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.