MMsINC Database Search


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MMsINC code: MMs00965368

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(C=NN(CC(OC)=O)C2=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7689 kcal/mol

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

Topological Properties
Globularity: 0.101348	Sterimol/B1: 2.73923	Sterimol/B2: 4.64618	Sterimol/B3: 5.99287
Sterimol/B4: 6.42148	Sterimol/L: 15.5562

Surface and Volume Properties
Accessible surface: 589.444	Positive charged surface: 357.068	Negative charged surface: 227.724	Volume: 330.375
Hydrophobic surface: 476.643	Hydrophilic surface: 112.801

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.