MMsINC Database Search


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MMsINC code: MMs02213791

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(C)c1ccccc1C(=O)N\N=C\c1c2c(ccc1O)cccc2

InChI:

InChI=1/C19H16N2O3/c1-24-18-9-5-4-8-15(18)19(23)21-20-12-16-14-7-3-2-6-13(14)10-11-17(16)22/h2-12,22H,1H3,(H,21,23)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.496 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -5.10446	SlogP: 3.3179	Reactive groups: 0

Topological Properties
Globularity: 0.00266663	Sterimol/B1: 2.37211	Sterimol/B2: 2.37779	Sterimol/B3: 2.91643
Sterimol/B4: 7.3242	Sterimol/L: 17.0706

Surface and Volume Properties
Accessible surface: 579.084	Positive charged surface: 352.757	Negative charged surface: 215.256	Volume: 306.375
Hydrophobic surface: 478.427	Hydrophilic surface: 100.657

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: no related molecules available.