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PUBCHEM-ZINC03716090

 MMsINC code: MMs03055367
Type: Neutral
Formula: C17H17N3O2
SMILES:   O(C)c1cc(-c2[nH]nc(N)c2)c(OC)cc1-c1ccccc1
InChI:   InChI=1/C17H17N3O2/c1-21-15-9-13(14-10-17(18)20-19-14)16(22-2)8-12(15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H3,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -4.77538  SlogP: 3.3431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508729  Sterimol/B1: 2.36618  Sterimol/B2: 3.0582  Sterimol/B3: 3.24847
  Sterimol/B4: 9.56603  Sterimol/L: 16.5749 
 
 Surface and Volume Properties
  Accessible surface: 555.953  Positive charged surface: 393.06  Negative charged surface: 157.742  Volume: 289.375
  Hydrophobic surface: 413.117  Hydrophilic surface: 142.836
 
 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.