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ASINEX-ZINC00344892

 MMsINC code: MMs00121673
Type: Neutral
Formula: C7H6N4O3
SMILES:   OCn1nnc2c1cccc2[N+](=O)[O-]
InChI:   InChI=1/C7H6N4O3/c12-4-10-5-2-1-3-6(11(13)14)7(5)8-9-10/h1-3,12H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.15 g/mol  logS: -1.34386  SlogP: 0.5557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303328  Sterimol/B1: 2.25924  Sterimol/B2: 2.55144  Sterimol/B3: 2.86684
  Sterimol/B4: 6.14412  Sterimol/L: 11.7651 
 
 Surface and Volume Properties
  Accessible surface: 353.304  Positive charged surface: 154.194  Negative charged surface: 199.11  Volume: 155.375
  Hydrophobic surface: 154.215  Hydrophilic surface: 199.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.