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ASINEX-ZINC04384090

MMsINC code: MMs00328676

Type: Neutral
Formula: C14H17N3O2
SMILES:   o1nc(nc1CCC(=O)NCCC)-c1ccccc1
InChI:   InChI=1/C14H17N3O2/c1-2-10-15-12(18)8-9-13-16-14(17-19-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.80223  SlogP: 2.19537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312134  Sterimol/B1: 2.94828  Sterimol/B2: 3.47031  Sterimol/B3: 3.67657
  Sterimol/B4: 4.71794  Sterimol/L: 18.7797 
 
 Surface and Volume Properties
  Accessible surface: 535.188  Positive charged surface: 342.32  Negative charged surface: 192.869  Volume: 259.625
  Hydrophobic surface: 416.388  Hydrophilic surface: 118.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.