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ASINEX-ZINC04136196

 MMsINC code: MMs00309794
Type: Neutral
Formula: C17H18N4O
SMILES:   OCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)CCC
InChI:   InChI=1/C17H18N4O/c1-2-5-12-10-16(19-8-9-22)21-15-7-4-3-6-14(15)20-17(21)13(12)11-18/h3-4,6-7,10,19,22H,2,5,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -4.09816  SlogP: 2.50748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383133  Sterimol/B1: 2.45993  Sterimol/B2: 3.23512  Sterimol/B3: 5.73374
  Sterimol/B4: 6.56608  Sterimol/L: 14.5412 
 
 Surface and Volume Properties
  Accessible surface: 545.23  Positive charged surface: 347.932  Negative charged surface: 197.299  Volume: 291
  Hydrophobic surface: 381.758  Hydrophilic surface: 163.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.