MMsINC Database Search


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MMsINC code: MMs03075777

Type: Neutral
Formula: C₁₉H₂₀FN₃O₄

SMILES:

Fc1cc2c3N(C=C(C(O)=O)C2=O)C2(CC2)COc3c1N1CCN(CC1)C

InChI:

InChI=1/C19H20FN3O4/c1-21-4-6-22(7-5-21)15-13(20)8-11-14-17(15)27-10-19(2-3-19)23(14)9-12(16(11)24)18(25)26/h8-9H,2-7,10H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.445 kcal/mol

Physical Properties
Molecular Weight: 373.384 g/mol	logS: -3.06476	SlogP: 1.4737	Reactive groups: 1

Topological Properties
Globularity: 0.060726	Sterimol/B1: 3.56824	Sterimol/B2: 3.62072	Sterimol/B3: 5.1244
Sterimol/B4: 5.35088	Sterimol/L: 16.6286

Surface and Volume Properties
Accessible surface: 578.667	Positive charged surface: 422.463	Negative charged surface: 156.204	Volume: 327.75
Hydrophobic surface: 383.51	Hydrophilic surface: 195.157

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