MMsINC Database Search


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MMsINC code: MMs03450703

Type: Neutral
Formula: C₁₈H₁₉F₂N₃O₃

SMILES:

Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CN)C1CC1

InChI:

InChI=1/C18H19F2N3O3/c19-13-5-11-15(14(20)16(13)22-4-3-9(6-21)7-22)23(10-1-2-10)8-12(17(11)24)18(25)26/h5,8-10H,1-4,6-7,21H2,(H,25,26)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.034 kcal/mol

Physical Properties
Molecular Weight: 363.364 g/mol	logS: -3.23209	SlogP: 1.8834	Reactive groups: 1

Topological Properties
Globularity: 0.0534153	Sterimol/B1: 2.63843	Sterimol/B2: 3.48935	Sterimol/B3: 3.97788
Sterimol/B4: 7.78003	Sterimol/L: 16.9488

Surface and Volume Properties
Accessible surface: 572.568	Positive charged surface: 388.719	Negative charged surface: 183.849	Volume: 315.875
Hydrophobic surface: 331.81	Hydrophilic surface: 240.758

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.