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ASINEX-ZINC04487966

 MMsINC code: MMs00341578
Type: Neutral
Formula: C13H11N3O3
SMILES:   o1c2c(nc(nc2NCC(O)=O)C)c2c1cccc2
InChI:   InChI=1/C13H11N3O3/c1-7-15-11-8-4-2-3-5-9(8)19-12(11)13(16-7)14-6-10(17)18/h2-5H,6H2,1H3,(H,17,18)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -3.6444  SlogP: 2.18092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0094352  Sterimol/B1: 2.0938  Sterimol/B2: 2.37586  Sterimol/B3: 2.51204
  Sterimol/B4: 8.43601  Sterimol/L: 14.8536 
 
 Surface and Volume Properties
  Accessible surface: 478.875  Positive charged surface: 300.354  Negative charged surface: 172.434  Volume: 232
  Hydrophobic surface: 308.201  Hydrophilic surface: 170.674
 
 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


MMs00341579
ASINEX-ZINC04487966