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ASINEX-ZINC00205227

 MMsINC code: MMs00091990
Type: Neutral
Formula: C17H17N3O3
SMILES:   O=C1n2ncc(c2NC(C)=C1CC(OCC)=O)-c1ccccc1
InChI:   InChI=1/C17H17N3O3/c1-3-23-15(21)9-13-11(2)19-16-14(10-18-20(16)17(13)22)12-7-5-4-6-8-12/h4-8,10,19H,3,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.341 g/mol  logS: -3.9908  SlogP: 2.843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588501  Sterimol/B1: 2.47294  Sterimol/B2: 3.87339  Sterimol/B3: 4.69089
  Sterimol/B4: 5.20462  Sterimol/L: 17.712 
 
 Surface and Volume Properties
  Accessible surface: 562.105  Positive charged surface: 345.71  Negative charged surface: 216.395  Volume: 296.25
  Hydrophobic surface: 443.313  Hydrophilic surface: 118.792
 
 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.