MMsINC Database Search


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MMsINC code: MMs02654238

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

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

InChI:

InChI=1/C19H18FN3O/c1-13(2)21-19(24)18-12-17(14-8-10-15(20)11-9-14)22-23(18)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.738 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -5.18242	SlogP: 3.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0538864	Sterimol/B1: 2.07362	Sterimol/B2: 3.52007	Sterimol/B3: 4.56512
Sterimol/B4: 9.2846	Sterimol/L: 15.3573

Surface and Volume Properties
Accessible surface: 588.91	Positive charged surface: 326.44	Negative charged surface: 262.47	Volume: 312.875
Hydrophobic surface: 506.091	Hydrophilic surface: 82.819

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.