MMsINC Database Search


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MMsINC code: MMs02117352

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)C(OCCC=1C(=O)n2c3c(nc2NC=1C)cccc3)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.109 kcal/mol

Physical Properties
Molecular Weight: 365.364 g/mol	logS: -5.57423	SlogP: 3.7622	Reactive groups: 0

Topological Properties
Globularity: 0.0421891	Sterimol/B1: 2.1368	Sterimol/B2: 3.74664	Sterimol/B3: 3.74851
Sterimol/B4: 8.58745	Sterimol/L: 19.5648

Surface and Volume Properties
Accessible surface: 611.821	Positive charged surface: 327.436	Negative charged surface: 284.385	Volume: 328.5
Hydrophobic surface: 482.408	Hydrophilic surface: 129.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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.