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ASINEX-ZINC04136884

 MMsINC code: MMs00309831
Type: Neutral
Formula: C19H20N4O
SMILES:   O(CCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC=C)C
InChI:   InChI=1/C19H20N4O/c1-4-7-14-13(2)15(12-20)19-22-16-8-5-6-9-17(16)23(19)18(14)21-10-11-24-3/h4-6,8-9,21H,1,7,10-11H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -4.42754  SlogP: 3.32768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792888  Sterimol/B1: 2.85948  Sterimol/B2: 4.23103  Sterimol/B3: 5.40354
  Sterimol/B4: 8.61935  Sterimol/L: 13.0922 
 
 Surface and Volume Properties
  Accessible surface: 573.247  Positive charged surface: 372.458  Negative charged surface: 200.789  Volume: 321.625
  Hydrophobic surface: 425.953  Hydrophilic surface: 147.294
 
 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.