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ASINEX-ZINC04487969

 MMsINC code: MMs00341584
Type: Neutral
Formula: C14H13N3O3
SMILES:   o1c2c(nc(nc2NCCC(O)=O)C)c2c1cccc2
InChI:   InChI=1/C14H13N3O3/c1-8-16-12-9-4-2-3-5-10(9)20-13(12)14(17-8)15-7-6-11(18)19/h2-5H,6-7H2,1H3,(H,18,19)(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -3.52632  SlogP: 2.57102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104903  Sterimol/B1: 2.03564  Sterimol/B2: 2.37585  Sterimol/B3: 2.51204
  Sterimol/B4: 8.72802  Sterimol/L: 16.4764 
 
 Surface and Volume Properties
  Accessible surface: 510.647  Positive charged surface: 327.716  Negative charged surface: 176.845  Volume: 247
  Hydrophobic surface: 344.646  Hydrophilic surface: 166.001
 
 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


MMs00341585
ASINEX-ZINC04487969