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ASINEX-ZINC02434623

 MMsINC code: MMs00271256
Type: Neutral
Formula: C16H17N3O3
SMILES:   o1c2c(ncnc2NCCCCCC(O)=O)c2c1cccc2
InChI:   InChI=1/C16H17N3O3/c20-13(21)8-2-1-5-9-17-16-15-14(18-10-19-16)11-6-3-4-7-12(11)22-15/h3-4,6-7,10H,1-2,5,8-9H2,(H,20,21)(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -4.13934  SlogP: 3.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00847329  Sterimol/B1: 2.37535  Sterimol/B2: 2.37713  Sterimol/B3: 3.95478
  Sterimol/B4: 6.26126  Sterimol/L: 20.0746 
 
 Surface and Volume Properties
  Accessible surface: 572.22  Positive charged surface: 392.465  Negative charged surface: 173.912  Volume: 283.625
  Hydrophobic surface: 374.122  Hydrophilic surface: 198.098
 
 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


MMs00271257
ASINEX-ZINC02434623