MMsINC Database Search


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MMsINC code: MMs02640318

Type: Neutral
Formula: C₁₅H₉F₂NO

SMILES:

Fc1ccc(cc1)\C=C\1/c2cc(F)ccc2NC/1=O

InChI:

InChI=1/C15H9F2NO/c16-10-3-1-9(2-4-10)7-13-12-8-11(17)5-6-14(12)18-15(13)19/h1-8H,(H,18,19)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8676 kcal/mol

Physical Properties
Molecular Weight: 257.239 g/mol	logS: -4.58264	SlogP: 3.4575	Reactive groups: 0

Topological Properties
Globularity: 0.0693252	Sterimol/B1: 2.20013	Sterimol/B2: 3.8763	Sterimol/B3: 4.79329
Sterimol/B4: 5.42354	Sterimol/L: 12.147

Surface and Volume Properties
Accessible surface: 433.68	Positive charged surface: 211.632	Negative charged surface: 222.049	Volume: 225.375
Hydrophobic surface: 352.871	Hydrophilic surface: 80.809

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.