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PUBCHEM-ZINC05626248

 MMsINC code: MMs03328656
Type: Neutral
Formula: C11H9N3O3
SMILES:   O=C1NC(=NC=C1)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H9N3O3/c15-9-5-6-12-11(14-9)13-8-3-1-7(2-4-8)10(16)17/h1-6H,(H,16,17)(H2,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.211 g/mol  logS: -2.30108  SlogP: 0.7962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223221  Sterimol/B1: 2.16007  Sterimol/B2: 3.03933  Sterimol/B3: 3.20141
  Sterimol/B4: 5.11621  Sterimol/L: 14.7043 
 
 Surface and Volume Properties
  Accessible surface: 422.949  Positive charged surface: 254.566  Negative charged surface: 168.384  Volume: 202.125
  Hydrophobic surface: 214.167  Hydrophilic surface: 208.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03328657
PUBCHEM-ZINC05626248