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CHEMBRIDGE-ZINC00438843

 MMsINC code: MMs00615378
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1ccccc1\N=C\c1c(nn(c1O)-c1ccc(cc1)C)C
InChI:   InChI=1/C18H17N3O2/c1-12-7-9-14(10-8-12)21-18(23)15(13(2)20-21)11-19-16-5-3-4-6-17(16)22/h3-11,22-23H,1-2H3/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.8382  SlogP: 3.65094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387025  Sterimol/B1: 2.8845  Sterimol/B2: 3.12559  Sterimol/B3: 3.72843
  Sterimol/B4: 7.39531  Sterimol/L: 17.8834 
 
 Surface and Volume Properties
  Accessible surface: 585.863  Positive charged surface: 336.219  Negative charged surface: 249.645  Volume: 303.875
  Hydrophobic surface: 486.977  Hydrophilic surface: 98.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.