MMsINC Database Search


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MMsINC code: MMs03033024

Type: Neutral
Formula: C₁₈H₁₉F₂N₃O₄

SMILES:

Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CCN(CC1)C)CF

InChI:

InChI=1/C18H19F2N3O4/c1-21-2-4-22(5-3-21)15-13(20)6-11-14-17(15)27-9-10(7-19)23(14)8-12(16(11)24)18(25)26/h6,8,10H,2-5,7,9H2,1H3,(H,25,26)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.361 kcal/mol

Physical Properties
Molecular Weight: 379.363 g/mol	logS: -2.83607	SlogP: 1.2792	Reactive groups: 1

Topological Properties
Globularity: 0.0556768	Sterimol/B1: 3.58254	Sterimol/B2: 3.59937	Sterimol/B3: 5.129
Sterimol/B4: 5.34678	Sterimol/L: 16.618

Surface and Volume Properties
Accessible surface: 569.81	Positive charged surface: 422.922	Negative charged surface: 146.888	Volume: 321.625
Hydrophobic surface: 393.501	Hydrophilic surface: 176.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.