MMsINC Database Search


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MMsINC code: MMs00806111

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1ccc(cc1)Cn1nc(NC(=O)c2cc(ccc2)C)cc1C

InChI:

InChI=1/C19H18FN3O/c1-13-4-3-5-16(10-13)19(24)21-18-11-14(2)23(22-18)12-15-6-8-17(20)9-7-15/h3-11H,12H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2281 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -4.84637	SlogP: 4.20604	Reactive groups: 0

Topological Properties
Globularity: 0.0575155	Sterimol/B1: 3.1366	Sterimol/B2: 4.39024	Sterimol/B3: 4.95615
Sterimol/B4: 5.74599	Sterimol/L: 17.3866

Surface and Volume Properties
Accessible surface: 586.429	Positive charged surface: 323.755	Negative charged surface: 262.674	Volume: 314.375
Hydrophobic surface: 504.879	Hydrophilic surface: 81.55

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.