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ACROSORGANICS-ZINC01687636

 MMsINC code: MMs00010964
Type: Neutral
Formula: C6H6N2O3
SMILES:   Oc1ccc(N)cc1[N+](=O)[O-]
InChI:   InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -1.53404  SlogP: 0.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856899  Sterimol/B1: 2.15147  Sterimol/B2: 2.16592  Sterimol/B3: 3.03717
  Sterimol/B4: 5.70691  Sterimol/L: 9.8248 
 
 Surface and Volume Properties
  Accessible surface: 309.892  Positive charged surface: 158.975  Negative charged surface: 150.917  Volume: 128.375
  Hydrophobic surface: 127.259  Hydrophilic surface: 182.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.