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IBS-ZINC01709494

MMsINC code: MMs01771857

Type: Neutral
Formula: C16H17N3O
SMILES:   Oc1ccccc1\C=N\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H17N3O/c1-19(2)15-9-7-13(8-10-15)11-17-18-12-14-5-3-4-6-16(14)20/h3-12,20H,1-2H3/b17-11+,18-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -3.05836  SlogP: 2.9112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00428417  Sterimol/B1: 2.44871  Sterimol/B2: 2.50742  Sterimol/B3: 3.31608
  Sterimol/B4: 4.87082  Sterimol/L: 18.5866 
 
 Surface and Volume Properties
  Accessible surface: 542.135  Positive charged surface: 385.223  Negative charged surface: 156.913  Volume: 278.25
  Hydrophobic surface: 459.602  Hydrophilic surface: 82.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.