MMsINC Database Search


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MMsINC code: MMs00173650

Type: Neutral
Formula: C₂₀H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)c1cc(n(c1)C)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C20H16FN3O/c1-23-12-14(19(25)13-7-9-15(21)10-8-13)11-18(23)20-22-16-5-3-4-6-17(16)24(20)2/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5046 kcal/mol

Physical Properties
Molecular Weight: 333.366 g/mol	logS: -5.05807	SlogP: 4.6673	Reactive groups: 0

Topological Properties
Globularity: 0.0546262	Sterimol/B1: 2.25684	Sterimol/B2: 3.06061	Sterimol/B3: 3.93796
Sterimol/B4: 6.69335	Sterimol/L: 18.2754

Surface and Volume Properties
Accessible surface: 579.526	Positive charged surface: 337.301	Negative charged surface: 242.225	Volume: 315.875
Hydrophobic surface: 515.431	Hydrophilic surface: 64.095

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.