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SIAL-ZINC04976041

 MMsINC code: MMs03926645
Type: Neutral
Formula: C8H6N2O3
SMILES:   OC(=O)Nc1ccc(N=C=O)cc1
InChI:   InChI=1/C8H6N2O3/c11-5-9-6-1-3-7(4-2-6)10-8(12)13/h1-4,10H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.147 g/mol  logS: -1.18177  SlogP: 1.7438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152877  Sterimol/B1: 2.097  Sterimol/B2: 2.86542  Sterimol/B3: 2.97618
  Sterimol/B4: 4.83934  Sterimol/L: 13.0194 
 
 Surface and Volume Properties
  Accessible surface: 351.279  Positive charged surface: 191.953  Negative charged surface: 159.326  Volume: 154.5
  Hydrophobic surface: 141.694  Hydrophilic surface: 209.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.