MMsINC Database Search


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MMsINC code: MMs01504540

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

o1c(nc(C(OCc2ccc(cc2)C#N)=O)c1C)-c1ccccc1

InChI:

InChI=1/C19H14N2O3/c1-13-17(21-18(24-13)16-5-3-2-4-6-16)19(22)23-12-15-9-7-14(11-20)8-10-15/h2-10H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9956 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -5.85194	SlogP: 4.1451	Reactive groups: 0

Topological Properties
Globularity: 0.0430902	Sterimol/B1: 1.969	Sterimol/B2: 3.62775	Sterimol/B3: 3.63182
Sterimol/B4: 9.6287	Sterimol/L: 17.4479

Surface and Volume Properties
Accessible surface: 609.385	Positive charged surface: 332.865	Negative charged surface: 276.52	Volume: 305.625
Hydrophobic surface: 464.81	Hydrophilic surface: 144.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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.