MMsINC Database Search


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MMsINC code: MMs00106391

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)\C=C\c3occc3)ccc1)cccc2

InChI:

InChI=1/C20H14N2O3/c23-19(11-10-16-7-4-12-24-16)21-15-6-3-5-14(13-15)20-22-17-8-1-2-9-18(17)25-20/h1-13H,(H,21,23)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4627 kcal/mol

Physical Properties
Molecular Weight: 330.343 g/mol	logS: -6.92793	SlogP: 4.7397	Reactive groups: 0

Topological Properties
Globularity: 0.00895982	Sterimol/B1: 2.65495	Sterimol/B2: 2.69093	Sterimol/B3: 3.47546
Sterimol/B4: 8.66163	Sterimol/L: 18.8716

Surface and Volume Properties
Accessible surface: 600.186	Positive charged surface: 317.388	Negative charged surface: 282.797	Volume: 311
Hydrophobic surface: 509.044	Hydrophilic surface: 91.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.