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PUBCHEM-ZINC03716083

 MMsINC code: MMs03055361
Type: Neutral
Formula: C15H15N3O2
SMILES:   O(C)c1cc(OC)c2c(cccc2)c1-c1[nH]nc(N)c1
InChI:   InChI=1/C15H15N3O2/c1-19-12-8-13(20-2)15(11-7-14(16)18-17-11)10-6-4-3-5-9(10)12/h3-8H,1-2H3,(H3,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -4.22688  SlogP: 2.8293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389202  Sterimol/B1: 2.5304  Sterimol/B2: 3.11984  Sterimol/B3: 4.23988
  Sterimol/B4: 7.69009  Sterimol/L: 14.2723 
 
 Surface and Volume Properties
  Accessible surface: 492.563  Positive charged surface: 352.232  Negative charged surface: 129.247  Volume: 257
  Hydrophobic surface: 353.835  Hydrophilic surface: 138.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.