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AURORAFEINCHEMIE-ZINC03957569

 MMsINC code: MMs00459038
Type: Neutral
Formula: C8H5N3O2
SMILES:   O=C1N=NC(=O)N1c1ccccc1
InChI:   InChI=1/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.147 g/mol  logS: -2.16847  SlogP: 2.1988  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.47708e-06  Sterimol/B1: 2.09719  Sterimol/B2: 2.10026  Sterimol/B3: 3.98652
  Sterimol/B4: 3.98847  Sterimol/L: 10.7107 
 
 Surface and Volume Properties
  Accessible surface: 326.266  Positive charged surface: 129.636  Negative charged surface: 196.63  Volume: 149.75
  Hydrophobic surface: 179.267  Hydrophilic surface: 146.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.