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CHEMBLOCK-ZINC00088431

 MMsINC code: MMs00495778
Type: Neutral
Formula: C7H6N2O4
SMILES:   OC(=O)c1ccc([N+](=O)[O-])cc1N
InChI:   InChI=1/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -1.86539  SlogP: 0.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000473195  Sterimol/B1: 2.10266  Sterimol/B2: 2.11465  Sterimol/B3: 2.49469
  Sterimol/B4: 5.70628  Sterimol/L: 11.0828 
 
 Surface and Volume Properties
  Accessible surface: 337.372  Positive charged surface: 161.7  Negative charged surface: 175.673  Volume: 143.75
  Hydrophobic surface: 115.877  Hydrophilic surface: 221.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00495779
CHEMBLOCK-ZINC00088431