MMsINC Database Search


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MMsINC code: MMs03584696

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

O=C1CN2C(=NC(=O)c3c2cc(cc3)C(OC)=O)C1c1ccccc1

InChI:

InChI=1/C19H14N2O4/c1-25-19(24)12-7-8-13-14(9-12)21-10-15(22)16(17(21)20-18(13)23)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4137 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -4.65131	SlogP: 2.1984	Reactive groups: 0

Topological Properties
Globularity: 0.0808259	Sterimol/B1: 3.87546	Sterimol/B2: 3.90166	Sterimol/B3: 4.45724
Sterimol/B4: 6.1751	Sterimol/L: 17.5344

Surface and Volume Properties
Accessible surface: 564.287	Positive charged surface: 333.638	Negative charged surface: 230.649	Volume: 302.875
Hydrophobic surface: 411.163	Hydrophilic surface: 153.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.