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MAYBRIDGE-ZINC00161976

 MMsINC code: MMs02144341
Type: Neutral
Formula: C7H4ClN3O2
SMILES:   ClC1=Nn2cc(nc2C=C1)C(O)=O
InChI:   InChI=1/C7H4ClN3O2/c8-5-1-2-6-9-4(7(12)13)3-11(6)10-5/h1-3H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.581 g/mol  logS: -1.82475  SlogP: 1.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.41956e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09844  Sterimol/B3: 2.56516
  Sterimol/B4: 5.07087  Sterimol/L: 12.4393 
 
 Surface and Volume Properties
  Accessible surface: 353.788  Positive charged surface: 140.826  Negative charged surface: 212.962  Volume: 154.375
  Hydrophobic surface: 114.947  Hydrophilic surface: 238.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02144342
MAYBRIDGE-ZINC00161976