MMsINC Database Search


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MMsINC code: MMs03294997

Type: Neutral
Formula: C₂₀H₁₃FN₄O₂

SMILES:

Fc1ccc(cc1)-c1nc(on1)-c1ccccc1C(=O)Nc1cccnc1

InChI:

InChI=1/C20H13FN4O2/c21-14-9-7-13(8-10-14)18-24-20(27-25-18)17-6-2-1-5-16(17)19(26)23-15-4-3-11-22-12-15/h1-12H,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.2 kcal/mol

Physical Properties
Molecular Weight: 360.348 g/mol	logS: -7.0444	SlogP: 4.19	Reactive groups: 0

Topological Properties
Globularity: 0.0399005	Sterimol/B1: 2.54366	Sterimol/B2: 3.32884	Sterimol/B3: 3.44619
Sterimol/B4: 11.1222	Sterimol/L: 16.1117

Surface and Volume Properties
Accessible surface: 596.325	Positive charged surface: 335.777	Negative charged surface: 260.548	Volume: 319.75
Hydrophobic surface: 519.606	Hydrophilic surface: 76.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.