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MMsINC code: MMs03197131

Type: Tautomer
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccccc1N\C(=C/C(=O)c1ccncc1)\CC

InChI:

InChI=1/C16H16N2O2/c1-2-13(18-14-5-3-4-6-15(14)19)11-16(20)12-7-9-17-10-8-12/h3-11,18-19H,2H2,1H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.958 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.441	SlogP: 3.3759	Reactive groups: 1

Topological Properties
Globularity: 0.11464	Sterimol/B1: 2.46172	Sterimol/B2: 3.20263	Sterimol/B3: 5.24608
Sterimol/B4: 7.64396	Sterimol/L: 15.2262

Surface and Volume Properties
Accessible surface: 511.094	Positive charged surface: 338.04	Negative charged surface: 173.054	Volume: 265.75
Hydrophobic surface: 399.216	Hydrophilic surface: 111.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03197130
PUBCHEM-ZINC05073171