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CHEMDIV-ZINC04035695

 MMsINC code: MMs00923862
Type: Neutral
Formula: C16H17N3O2
SMILES:   O(C)c1cc(OC)ccc1-c1nn2c(N=C(C=C2C)C)c1
InChI:   InChI=1/C16H17N3O2/c1-10-7-11(2)19-16(17-10)9-14(18-19)13-6-5-12(20-3)8-15(13)21-4/h5-9H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.7127  SlogP: 3.5341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105137  Sterimol/B1: 2.38582  Sterimol/B2: 2.43321  Sterimol/B3: 2.51254
  Sterimol/B4: 7.61398  Sterimol/L: 16.8156 
 
 Surface and Volume Properties
  Accessible surface: 536.227  Positive charged surface: 371.856  Negative charged surface: 164.371  Volume: 279.25
  Hydrophobic surface: 490.632  Hydrophilic surface: 45.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.