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ACROSORGANICS-ZINC04261838

 MMsINC code: MMs00016917
Type: Neutral
Formula: C13H11N3O3
SMILES:   Oc1ccc(N=Nc2ccc(N)cc2)cc1C(O)=O
InChI:   InChI=1/C13H11N3O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,14H2,(H,18,19)/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -2.60601  SlogP: 3.088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00136688  Sterimol/B1: 2.12751  Sterimol/B2: 2.1897  Sterimol/B3: 3.43863
  Sterimol/B4: 5.7057  Sterimol/L: 15.8673 
 
 Surface and Volume Properties
  Accessible surface: 479.572  Positive charged surface: 283.156  Negative charged surface: 196.416  Volume: 232.125
  Hydrophobic surface: 286.111  Hydrophilic surface: 193.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00016918
ACROSORGANICS-ZINC04261838