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ASINEX-ZINC02571636

 MMsINC code: MMs00275110
Type: Neutral
Formula: C7H6N2O3
SMILES:   OC(=O)C(=O)Nc1ncccc1
InChI:   InChI=1/C7H6N2O3/c10-6(7(11)12)9-5-3-1-2-4-8-5/h1-4H,(H,11,12)(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -0.63593  SlogP: 0.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000614796  Sterimol/B1: 2.097  Sterimol/B2: 2.19586  Sterimol/B3: 2.92133
  Sterimol/B4: 4.81316  Sterimol/L: 12.0472 
 
 Surface and Volume Properties
  Accessible surface: 339.639  Positive charged surface: 202.509  Negative charged surface: 137.13  Volume: 141.625
  Hydrophobic surface: 168.321  Hydrophilic surface: 171.318
 
 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


MMs00275111
ASINEX-ZINC02571636