MMsINC Database Search


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MMsINC code: MMs01036237

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(NC(=O)CN2C(=O)C(=NC2(C)C)c2ccccc2)cc1

InChI:

InChI=1/C19H18FN3O2/c1-19(2)22-17(13-6-4-3-5-7-13)18(25)23(19)12-16(24)21-15-10-8-14(20)9-11-15/h3-11H,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9889 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -5.00177	SlogP: 2.8318	Reactive groups: 0

Topological Properties
Globularity: 0.0843795	Sterimol/B1: 2.0874	Sterimol/B2: 3.86936	Sterimol/B3: 3.95107
Sterimol/B4: 7.99853	Sterimol/L: 17.4045

Surface and Volume Properties
Accessible surface: 589.496	Positive charged surface: 332.05	Negative charged surface: 257.446	Volume: 321.125
Hydrophobic surface: 485.274	Hydrophilic surface: 104.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.