MMsINC Database Search


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MMsINC code: MMs01722543

Type: Neutral
Formula: C₁₅H₁₀FNO

SMILES:

Fc1cc(ccc1)\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C15H10FNO/c16-11-5-3-4-10(8-11)9-13-12-6-1-2-7-14(12)17-15(13)18/h1-9H,(H,17,18)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8295 kcal/mol

Physical Properties
Molecular Weight: 239.249 g/mol	logS: -4.28766	SlogP: 3.3184	Reactive groups: 0

Topological Properties
Globularity: 0.0721907	Sterimol/B1: 2.39168	Sterimol/B2: 2.43852	Sterimol/B3: 3.80318
Sterimol/B4: 7.52163	Sterimol/L: 12.0805

Surface and Volume Properties
Accessible surface: 428.016	Positive charged surface: 217.081	Negative charged surface: 210.935	Volume: 222.375
Hydrophobic surface: 348.092	Hydrophilic surface: 79.924

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