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CHEMBRIDGE-ZINC03901288

 MMsINC code: MMs00757128
Type: Neutral
Formula: C16H16N4O
SMILES:   OCCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C
InChI:   InChI=1/C16H16N4O/c1-11-9-15(18-7-4-8-21)20-14-6-3-2-5-13(14)19-16(20)12(11)10-17/h2-3,5-6,9,18,21H,4,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -3.26949  SlogP: 2.11738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183529  Sterimol/B1: 1.969  Sterimol/B2: 2.44843  Sterimol/B3: 2.4958
  Sterimol/B4: 10.3733  Sterimol/L: 14.5267 
 
 Surface and Volume Properties
  Accessible surface: 522.317  Positive charged surface: 319.452  Negative charged surface: 202.866  Volume: 273.875
  Hydrophobic surface: 371.218  Hydrophilic surface: 151.099
 
 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.