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ASINEX-ZINC02291304

 MMsINC code: MMs00267819
Type: Neutral
Formula: C14H17N3O3
SMILES:   OC=1c2c(NC(=O)C=1C(=O)NCCNCC)cccc2
InChI:   InChI=1/C14H17N3O3/c1-2-15-7-8-16-13(19)11-12(18)9-5-3-4-6-10(9)17-14(11)20/h3-6,15H,2,7-8H2,1H3,(H,16,19)(H2,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.16558  SlogP: 0.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041313  Sterimol/B1: 2.90337  Sterimol/B2: 3.86743  Sterimol/B3: 4.39986
  Sterimol/B4: 4.94518  Sterimol/L: 17.8507 
 
 Surface and Volume Properties
  Accessible surface: 529.776  Positive charged surface: 351.985  Negative charged surface: 177.791  Volume: 259.375
  Hydrophobic surface: 345.387  Hydrophilic surface: 184.389
 
 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


MMs00267820
ASINEX-ZINC02291304