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ASINEX-ZINC04511510

 MMsINC code: MMs00346110
Type: Neutral
Formula: C15H19N3O2
SMILES:   O1C(CN(CC1C)Cc1oc(nn1)-c1ccccc1)C
InChI:   InChI=1/C15H19N3O2/c1-11-8-18(9-12(2)19-11)10-14-16-17-15(20-14)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -4.00108  SlogP: 2.6122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102562  Sterimol/B1: 2.59548  Sterimol/B2: 3.51992  Sterimol/B3: 4.65308
  Sterimol/B4: 5.36032  Sterimol/L: 16.2063 
 
 Surface and Volume Properties
  Accessible surface: 526.175  Positive charged surface: 345.342  Negative charged surface: 180.832  Volume: 271
  Hydrophobic surface: 408.776  Hydrophilic surface: 117.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.