MMsINC Database Search


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MMsINC code: MMs02431016

Type: Neutral
Formula: C₂₁H₁₄N₂O₂

SMILES:

OC(=O)c1ccc(cc1)\C=N/N=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.836 kcal/mol

Physical Properties
Molecular Weight: 326.355 g/mol	logS: -6.30988	SlogP: 4.2367	Reactive groups: 0

Topological Properties
Globularity: 0.00111184	Sterimol/B1: 2.16896	Sterimol/B2: 2.38829	Sterimol/B3: 2.44713
Sterimol/B4: 9.06655	Sterimol/L: 16.734

Surface and Volume Properties
Accessible surface: 558.106	Positive charged surface: 298.024	Negative charged surface: 249.53	Volume: 311.5
Hydrophobic surface: 424.724	Hydrophilic surface: 133.382

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02431017
NCID-ZINC05031753