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AURORAFEINCHEMIE-ZINC06732190

 MMsINC code: MMs00480224
Type: Ionized
Formula: C8H5N2O2-
SMILES:   O=C([O-])c1c2nc[nH]c2ccc1
InChI:   InChI=1/C8H6N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.14 g/mol  logS: -2.03443  SlogP: -0.0736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146564  Sterimol/B1: 2.47012  Sterimol/B2: 2.47432  Sterimol/B3: 2.5179
  Sterimol/B4: 6.44896  Sterimol/L: 9.63236 
 
 Surface and Volume Properties
  Accessible surface: 322.686  Positive charged surface: 172.194  Negative charged surface: 150.492  Volume: 142
  Hydrophobic surface: 187.076  Hydrophilic surface: 135.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00480223
AURORAFEINCHEMIE-ZINC06732190