MMsINC Database Search


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MMsINC code: MMs02251461

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O=C(N\1C=CC=C/C/1=N\C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H14N2O2/c22-18(15-9-3-1-4-10-15)20-17-13-7-8-14-21(17)19(23)16-11-5-2-6-12-16/h1-14H/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.888 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -4.98954	SlogP: 3.4512	Reactive groups: 0

Topological Properties
Globularity: 0.0341469	Sterimol/B1: 2.43291	Sterimol/B2: 3.22658	Sterimol/B3: 3.99779
Sterimol/B4: 7.52781	Sterimol/L: 16.3696

Surface and Volume Properties
Accessible surface: 530.635	Positive charged surface: 270.185	Negative charged surface: 260.449	Volume: 291
Hydrophobic surface: 467.335	Hydrophilic surface: 63.3

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.