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PUBCHEM-ZINC05999144

 MMsINC code: MMs03483220
Type: Neutral
Formula: C16H15N3O
SMILES:   Oc1ccc(cc1)-c1nc([nH]n1)CCc1ccccc1
InChI:   InChI=1/C16H15N3O/c20-14-9-7-13(8-10-14)16-17-15(18-19-16)11-6-12-4-2-1-3-5-12/h1-5,7-10,20H,6,11H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -4.00331  SlogP: 2.96244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02232  Sterimol/B1: 2.90534  Sterimol/B2: 3.13958  Sterimol/B3: 3.42328
  Sterimol/B4: 5.40683  Sterimol/L: 17.5159 
 
 Surface and Volume Properties
  Accessible surface: 531.206  Positive charged surface: 323.071  Negative charged surface: 208.135  Volume: 264.25
  Hydrophobic surface: 410.469  Hydrophilic surface: 120.737
 
 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.