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NCID-ZINC04896184

 MMsINC code: MMs02413292
Type: Neutral
Formula: C16H16N2O2
SMILES:   OC(=O)Cc1ccc(N=Nc2ccc(cc2)CC)cc1
InChI:   InChI=1/C16H16N2O2/c1-2-12-3-7-14(8-4-12)17-18-15-9-5-13(6-10-15)11-16(19)20/h3-10H,2,11H2,1H3,(H,19,20)/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -4.29769  SlogP: 4.29144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303818  Sterimol/B1: 2.45929  Sterimol/B2: 3.71544  Sterimol/B3: 3.83196
  Sterimol/B4: 4.0985  Sterimol/L: 18.6482 
 
 Surface and Volume Properties
  Accessible surface: 546.607  Positive charged surface: 323.263  Negative charged surface: 223.344  Volume: 266.75
  Hydrophobic surface: 428.356  Hydrophilic surface: 118.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02413293
NCID-ZINC04896184