MMsINC Database Search


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MMsINC code: MMs02194283

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C18H14N2O/c21-18(11-10-14-6-2-1-3-7-14)20-16-12-15-8-4-5-9-17(15)19-13-16/h1-13H,(H,20,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7216 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.44923	SlogP: 3.8867	Reactive groups: 0

Topological Properties
Globularity: 0.00798787	Sterimol/B1: 2.52676	Sterimol/B2: 2.54515	Sterimol/B3: 4.02871
Sterimol/B4: 4.536	Sterimol/L: 18.5213

Surface and Volume Properties
Accessible surface: 536.879	Positive charged surface: 294.312	Negative charged surface: 236.985	Volume: 272.375
Hydrophobic surface: 470.542	Hydrophilic surface: 66.337

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.