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ASINEX-ZINC00096314

 MMsINC code: MMs00074124
Type: Neutral
Formula: C18H20N4O3
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1ccc(OC)cc1OC)CCC
InChI:   InChI=1/C18H20N4O3/c1-4-5-13-16-15(11-7-6-10(23-2)8-14(11)24-3)12(9-19)17(20)25-18(16)22-21-13/h6-8,15H,4-5,20H2,1-3H3,(H,21,22)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -4.16589  SlogP: 2.59755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419472  Sterimol/B1: 2.54313  Sterimol/B2: 3.77773  Sterimol/B3: 5.5783
  Sterimol/B4: 8.68424  Sterimol/L: 12.343 
 
 Surface and Volume Properties
  Accessible surface: 558.435  Positive charged surface: 397.158  Negative charged surface: 161.277  Volume: 321.5
  Hydrophobic surface: 333.48  Hydrophilic surface: 224.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.