MMsINC Database Search


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MMsINC code: MMs00824744

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H14N2O/c23-20-17-10-3-4-11-18(17)21-19(22-20)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-13H,(H,21,22,23)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1709 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -6.34305	SlogP: 4.3266	Reactive groups: 0

Topological Properties
Globularity: 7.33346e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09944	Sterimol/B3: 2.86452
Sterimol/B4: 7.1761	Sterimol/L: 16.5278

Surface and Volume Properties
Accessible surface: 544.709	Positive charged surface: 270.651	Negative charged surface: 262.987	Volume: 294.875
Hydrophobic surface: 463.124	Hydrophilic surface: 81.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.