MMsINC Database Search


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MMsINC code: MMs01963609

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1[nH]c(nc1)-c1ccccc1

InChI:

InChI=1/C18H16FN3O/c19-15-8-6-14(7-9-15)18(23)20-11-10-16-12-21-17(22-16)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8697 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -5.09816	SlogP: 3.18827	Reactive groups: 0

Topological Properties
Globularity: 0.0422493	Sterimol/B1: 3.21446	Sterimol/B2: 3.74538	Sterimol/B3: 3.92378
Sterimol/B4: 5.75695	Sterimol/L: 19.8305

Surface and Volume Properties
Accessible surface: 581.189	Positive charged surface: 340.791	Negative charged surface: 240.398	Volume: 297
Hydrophobic surface: 509.182	Hydrophilic surface: 72.007

Pharmacophoric Properties
Hydrogen bond donors: 3	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.