MMsINC Database Search


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MMsINC code: MMs00487981

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1cc(NC(=O)c2cccnc2NCc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6399 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -4.26733	SlogP: 4.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0658636	Sterimol/B1: 2.73952	Sterimol/B2: 3.60465	Sterimol/B3: 3.72371
Sterimol/B4: 9.71562	Sterimol/L: 14.4191

Surface and Volume Properties
Accessible surface: 585.169	Positive charged surface: 339.968	Negative charged surface: 245.202	Volume: 305.125
Hydrophobic surface: 532.774	Hydrophilic surface: 52.395

Pharmacophoric Properties
Hydrogen bond donors: 2	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.