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CHEMDIV-ZINC04146700

 MMsINC code: MMs00929392
Type: Neutral
Formula: C18H18N4O
SMILES:   OCCNC=1n2c(nc3c2cccc3)C(=C2C=1CCCC2)C#N
InChI:   InChI=1/C18H18N4O/c19-11-14-12-5-1-2-6-13(12)17(20-9-10-23)22-16-8-4-3-7-15(16)21-18(14)22/h3-4,7-8,20,23H,1-2,5-6,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.369 g/mol  logS: -4.01307  SlogP: 2.65158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459977  Sterimol/B1: 2.9186  Sterimol/B2: 3.24529  Sterimol/B3: 4.45843
  Sterimol/B4: 7.5316  Sterimol/L: 14.0027 
 
 Surface and Volume Properties
  Accessible surface: 527.328  Positive charged surface: 353.69  Negative charged surface: 173.638  Volume: 295.5
  Hydrophobic surface: 378.923  Hydrophilic surface: 148.405
 
 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.