MMsINC Database Search


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MMsINC code: MMs00833213

Type: Neutral
Formula: C₂₀H₁₃F₂N₃

SMILES:

Fc1ccccc1-c1nc(Nc2cc(F)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H13F2N3/c21-13-6-5-7-14(12-13)23-20-16-9-2-4-11-18(16)24-19(25-20)15-8-1-3-10-17(15)22/h1-12H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5296 kcal/mol

Physical Properties
Molecular Weight: 333.341 g/mol	logS: -7.34162	SlogP: 5.3186	Reactive groups: 0

Topological Properties
Globularity: 0.0600271	Sterimol/B1: 2.95442	Sterimol/B2: 3.21363	Sterimol/B3: 5.03224
Sterimol/B4: 8.01467	Sterimol/L: 13.8167

Surface and Volume Properties
Accessible surface: 553.013	Positive charged surface: 280.377	Negative charged surface: 264.984	Volume: 305.375
Hydrophobic surface: 512.96	Hydrophilic surface: 40.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.