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ASINEX-ZINC01770608

 MMsINC code: MMs00256623
Type: Neutral
Formula: C13H19N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1ccncc1
InChI:   InChI=1/C13H19N3O2/c17-13(12-2-5-14-6-3-12)15-4-1-7-16-8-10-18-11-9-16/h2-3,5-6H,1,4,7-11H2,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.314 g/mol  logS: -0.66401  SlogP: 0.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029458  Sterimol/B1: 3.04709  Sterimol/B2: 3.10949  Sterimol/B3: 3.32327
  Sterimol/B4: 5.19109  Sterimol/L: 16.9931 
 
 Surface and Volume Properties
  Accessible surface: 502.287  Positive charged surface: 410.328  Negative charged surface: 91.9593  Volume: 249.375
  Hydrophobic surface: 429.146  Hydrophilic surface: 73.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00256624
ASINEX-ZINC01770608