MMsINC Database Search


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MMsINC code: MMs00791168

Type: Tautomer
Formula: C₁₆H₁₄N₂O₃

SMILES:

OC(=O)c1ccc(N\C(=C/C(=O)c2cccnc2)\C)cc1

InChI:

InChI=1/C16H14N2O3/c1-11(9-15(19)13-3-2-8-17-10-13)18-14-6-4-12(5-7-14)16(20)21/h2-10,18H,1H3,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.281 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -2.57058	SlogP: 2.9784	Reactive groups: 1

Topological Properties
Globularity: 0.0899803	Sterimol/B1: 2.26202	Sterimol/B2: 3.57497	Sterimol/B3: 4.61417
Sterimol/B4: 5.8216	Sterimol/L: 16.7826

Surface and Volume Properties
Accessible surface: 516.099	Positive charged surface: 315.392	Negative charged surface: 200.706	Volume: 265.5
Hydrophobic surface: 360.231	Hydrophilic surface: 155.868

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

search links for this molecule:

Parent related molecule:

MMs00791167
CHEMBRIDGE-ZINC04819166