MMsINC Database Search


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MMsINC code: MMs03338960

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H15N3O3/c23-18(14-9-20-15-6-2-1-5-13(14)15)11-25-19(24)10-22-12-21-16-7-3-4-8-17(16)22/h1-9,12,20H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8977 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.49591	SlogP: 3.2101	Reactive groups: 1

Topological Properties
Globularity: 0.0503762	Sterimol/B1: 3.07354	Sterimol/B2: 3.07929	Sterimol/B3: 4.8459
Sterimol/B4: 5.06487	Sterimol/L: 19.1311

Surface and Volume Properties
Accessible surface: 593.674	Positive charged surface: 340.764	Negative charged surface: 247.067	Volume: 310.875
Hydrophobic surface: 455.021	Hydrophilic surface: 138.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.