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PUBCHEM-ZINC06415787

 MMsINC code: MMs03716853
Type: Neutral
Formula: C17H17N3O2
SMILES:   O1c2cc(ccc2OC1)-c1c(CCC)c(nc(N)c1C#N)C
InChI:   InChI=1/C17H17N3O2/c1-3-4-12-10(2)20-17(19)13(8-18)16(12)11-5-6-14-15(7-11)22-9-21-14/h5-7H,3-4,9H2,1-2H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -4.39559  SlogP: 3.19207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124203  Sterimol/B1: 2.0009  Sterimol/B2: 2.6518  Sterimol/B3: 4.77983
  Sterimol/B4: 9.7514  Sterimol/L: 13.9114 
 
 Surface and Volume Properties
  Accessible surface: 520.92  Positive charged surface: 343.77  Negative charged surface: 176.344  Volume: 286
  Hydrophobic surface: 305.814  Hydrophilic surface: 215.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.