MMsINC Database Search


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MMsINC code: MMs02681398

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CCN1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C18H16FN3O3/c19-13-7-5-12(6-8-13)11-20-16(23)9-10-22-17(24)14-3-1-2-4-15(14)21-18(22)25/h1-8H,9-11H2,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7115 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -3.94928	SlogP: 2.7863	Reactive groups: 0

Topological Properties
Globularity: 0.0622065	Sterimol/B1: 2.40253	Sterimol/B2: 3.41478	Sterimol/B3: 4.21589
Sterimol/B4: 6.36699	Sterimol/L: 18.6193

Surface and Volume Properties
Accessible surface: 589.744	Positive charged surface: 333.865	Negative charged surface: 255.879	Volume: 307.25
Hydrophobic surface: 447.384	Hydrophilic surface: 142.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.