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CHEMBRIDGE-ZINC04115336

 MMsINC code: MMs00761889
Type: Neutral
Formula: C17H18N4O
SMILES:   OCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC
InChI:   InChI=1/C17H18N4O/c1-3-12-11(2)13(10-18)17-20-14-6-4-5-7-15(14)21(17)16(12)19-8-9-22/h4-7,19,22H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.59989  SlogP: 2.50748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590994  Sterimol/B1: 2.15002  Sterimol/B2: 3.43684  Sterimol/B3: 3.72955
  Sterimol/B4: 8.3924  Sterimol/L: 12.7605 
 
 Surface and Volume Properties
  Accessible surface: 512.715  Positive charged surface: 320.25  Negative charged surface: 192.465  Volume: 290.25
  Hydrophobic surface: 342.923  Hydrophilic surface: 169.792
 
 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.