MMsINC Database Search


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MMsINC code: MMs01122787

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NC1CC1)-c1ccccc1

InChI:

InChI=1/C19H16FN3O/c20-14-8-6-13(7-9-14)17-12-18(19(24)21-15-10-11-15)23(22-17)16-4-2-1-3-5-16/h1-9,12,15H,10-11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4046 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -5.08038	SlogP: 3.5706	Reactive groups: 0

Topological Properties
Globularity: 0.0418904	Sterimol/B1: 2.34278	Sterimol/B2: 2.95865	Sterimol/B3: 3.11898
Sterimol/B4: 10.2505	Sterimol/L: 15.0203

Surface and Volume Properties
Accessible surface: 589.801	Positive charged surface: 314.881	Negative charged surface: 274.92	Volume: 309.875
Hydrophobic surface: 495.457	Hydrophilic surface: 94.344

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.