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CHEMDIV-ZINC00152843

 MMsINC code: MMs00834966
Type: Neutral
Formula: C13H17N3O3
SMILES:   OC(=O)CCC(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C13H17N3O3/c17-12(4-5-13(18)19)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-3,6H,4-5,7-10H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -0.34051  SlogP: 0.595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594604  Sterimol/B1: 2.39013  Sterimol/B2: 3.3075  Sterimol/B3: 3.61529
  Sterimol/B4: 5.72287  Sterimol/L: 16.5518 
 
 Surface and Volume Properties
  Accessible surface: 494.337  Positive charged surface: 359.654  Negative charged surface: 134.683  Volume: 249.25
  Hydrophobic surface: 343.016  Hydrophilic surface: 151.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00834967
CHEMDIV-ZINC00152843