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PUBCHEM-ZINC05852581

 MMsINC code: MMs03417681
Type: Neutral
Formula: C15H16N2O
SMILES:   O1C2=CC(NC)C=CC2=Cc2c1cc(NC)cc2
InChI:   InChI=1/C15H16N2O/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12/h3-9,12,16-17H,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.306 g/mol  logS: -3.18271  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581077  Sterimol/B1: 3.07166  Sterimol/B2: 3.29719  Sterimol/B3: 3.68533
  Sterimol/B4: 4.8573  Sterimol/L: 15.2798 
 
 Surface and Volume Properties
  Accessible surface: 482.855  Positive charged surface: 358.134  Negative charged surface: 121.456  Volume: 245.5
  Hydrophobic surface: 412.399  Hydrophilic surface: 70.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03417682
PUBCHEM-ZINC05852581