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ASINEX-ZINC02357513

 MMsINC code: MMs00270070
Type: Neutral
Formula: C12H12N2O3
SMILES:   o1nc(nc1CCCC(O)=O)-c1ccccc1
InChI:   InChI=1/C12H12N2O3/c15-11(16)8-4-7-10-13-12(14-17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -3.29829  SlogP: 2.14387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464827  Sterimol/B1: 3.27085  Sterimol/B2: 3.36438  Sterimol/B3: 3.61388
  Sterimol/B4: 4.70356  Sterimol/L: 16.0309 
 
 Surface and Volume Properties
  Accessible surface: 467.779  Positive charged surface: 272.801  Negative charged surface: 194.978  Volume: 218.625
  Hydrophobic surface: 320.365  Hydrophilic surface: 147.414
 
 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


MMs00270071
ASINEX-ZINC02357513