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ASINEX-ZINC02294668

MMsINC code: MMs00268007

Type: Neutral
Formula: C13H17N3O
SMILES:   O=C1NC(NN1c1ccccc1)(CCC=C)C
InChI:   InChI=1/C13H17N3O/c1-3-4-10-13(2)14-12(17)16(15-13)11-8-6-5-7-9-11/h3,5-9,15H,1,4,10H2,2H3,(H,14,17)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.75832  SlogP: 2.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738535  Sterimol/B1: 2.24948  Sterimol/B2: 2.42352  Sterimol/B3: 5.18336
  Sterimol/B4: 5.75788  Sterimol/L: 15.4992 
 
 Surface and Volume Properties
  Accessible surface: 470.953  Positive charged surface: 280.19  Negative charged surface: 190.763  Volume: 237.375
  Hydrophobic surface: 334.319  Hydrophilic surface: 136.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.