MMsINC Database Search


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MMsINC code: MMs01744461

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(c1ccc(cc1)C(OC)=O)c1nc(nc(c1)C)-c1ccccc1O

InChI:

InChI=1/C19H16N2O4/c1-12-11-17(21-18(20-12)15-5-3-4-6-16(15)22)25-14-9-7-13(8-10-14)19(23)24-2/h3-11,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6945 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -5.40054	SlogP: 3.73652	Reactive groups: 0

Topological Properties
Globularity: 0.0580151	Sterimol/B1: 2.26057	Sterimol/B2: 2.46749	Sterimol/B3: 4.43012
Sterimol/B4: 9.56037	Sterimol/L: 15.0708

Surface and Volume Properties
Accessible surface: 584.235	Positive charged surface: 364.857	Negative charged surface: 214.487	Volume: 316
Hydrophobic surface: 506.221	Hydrophilic surface: 78.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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.