MMsINC Database Search


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MMsINC code: MMs00965366

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃

SMILES:

Fc1ccccc1Cn1c2c(C=NN(CC(OC)=O)C2=O)c2c1cccc2

InChI:

InChI=1/C20H16FN3O3/c1-27-18(25)12-24-20(26)19-15(10-22-24)14-7-3-5-9-17(14)23(19)11-13-6-2-4-8-16(13)21/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6189 kcal/mol

Physical Properties
Molecular Weight: 365.364 g/mol	logS: -4.59454	SlogP: 3.0578	Reactive groups: 1

Topological Properties
Globularity: 0.111529	Sterimol/B1: 2.41383	Sterimol/B2: 4.97059	Sterimol/B3: 5.40233
Sterimol/B4: 6.56298	Sterimol/L: 15.8984

Surface and Volume Properties
Accessible surface: 577.211	Positive charged surface: 368.709	Negative charged surface: 203.01	Volume: 329.25
Hydrophobic surface: 465.909	Hydrophilic surface: 111.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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.