MMsINC Database Search


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MMsINC code: MMs00528522

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccc(cc1)-c1[nH]c(nc1-c1cccnc1)-c1ccc(O)cc1

InChI:

InChI=1/C20H14FN3O/c21-16-7-3-13(4-8-16)18-19(15-2-1-11-22-12-15)24-20(23-18)14-5-9-17(25)10-6-14/h1-12,25H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.274 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -6.14001	SlogP: 4.6504	Reactive groups: 0

Topological Properties
Globularity: 0.0315693	Sterimol/B1: 2.48048	Sterimol/B2: 2.94004	Sterimol/B3: 3.17302
Sterimol/B4: 9.578	Sterimol/L: 15.6747

Surface and Volume Properties
Accessible surface: 570.844	Positive charged surface: 330.759	Negative charged surface: 240.086	Volume: 307.875
Hydrophobic surface: 484.78	Hydrophilic surface: 86.064

Pharmacophoric Properties
Hydrogen bond donors: 3	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.