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MAYBRIDGE-ZINC01042836

 MMsINC code: MMs02154823
Type: Neutral
Formula: C7H6N2O3
SMILES:   OC(=O)c1ncc(cc1)C(=O)N
InChI:   InChI=1/C7H6N2O3/c8-6(10)4-1-2-5(7(11)12)9-3-4/h1-3H,(H2,8,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -0.50118  SlogP: -0.1213  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28783e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09788  Sterimol/B3: 2.46274
  Sterimol/B4: 4.7916  Sterimol/L: 11.5078 
 
 Surface and Volume Properties
  Accessible surface: 323.142  Positive charged surface: 189.136  Negative charged surface: 134.006  Volume: 140
  Hydrophobic surface: 104.95  Hydrophilic surface: 218.192
 
 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


MMs02154824
MAYBRIDGE-ZINC01042836