MMsINC Database Search


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MMsINC code: MMs01952637

Type: Neutral
Formula: C₁₈H₁₃FN₂O

SMILES:

Fc1ccc(cc1)\C=C\1/CCN2C/1=NC(=O)c1c2cccc1

InChI:

InChI=1/C18H13FN2O/c19-14-7-5-12(6-8-14)11-13-9-10-21-16-4-2-1-3-15(16)18(22)20-17(13)21/h1-8,11H,9-10H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4711 kcal/mol

Physical Properties
Molecular Weight: 292.313 g/mol	logS: -4.69451	SlogP: 3.6717	Reactive groups: 0

Topological Properties
Globularity: 0.0260127	Sterimol/B1: 2.84928	Sterimol/B2: 2.87167	Sterimol/B3: 3.87143
Sterimol/B4: 4.9622	Sterimol/L: 16.6637

Surface and Volume Properties
Accessible surface: 508.928	Positive charged surface: 275.57	Negative charged surface: 233.358	Volume: 272.125
Hydrophobic surface: 430.912	Hydrophilic surface: 78.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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.