MMsINC Database Search


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MMsINC code: MMs02677615

Type: Neutral
Formula: C₁₇H₁₁F₃N₄

SMILES:

Fc1cc(ccc1F)C=1Nc2n(ncn2)C(C=1)c1ccc(F)cc1

InChI:

InChI=1/C17H11F3N4/c18-12-4-1-10(2-5-12)16-8-15(23-17-21-9-22-24(16)17)11-3-6-13(19)14(20)7-11/h1-9,16H,(H,21,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9151 kcal/mol

Physical Properties
Molecular Weight: 328.297 g/mol	logS: -5.41654	SlogP: 3.8469	Reactive groups: 0

Topological Properties
Globularity: 0.132193	Sterimol/B1: 2.71009	Sterimol/B2: 3.22749	Sterimol/B3: 5.30501
Sterimol/B4: 7.3785	Sterimol/L: 14.0338

Surface and Volume Properties
Accessible surface: 520.701	Positive charged surface: 261.218	Negative charged surface: 259.483	Volume: 276.75
Hydrophobic surface: 415.683	Hydrophilic surface: 105.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.