MMsINC Database Search


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MMsINC code: MMs00180318

Type: Tautomer
Formula: C₁₇H₁₅F₂N₃

SMILES:

Fc1cc(ccc1)CNc1ncc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C17H15F2N3/c1-22-16(13-5-7-14(18)8-6-13)11-21-17(22)20-10-12-3-2-4-15(19)9-12/h2-9,11H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5606 kcal/mol

Physical Properties
Molecular Weight: 299.324 g/mol	logS: -5.03435	SlogP: 4.603	Reactive groups: 0

Topological Properties
Globularity: 0.0446202	Sterimol/B1: 2.44683	Sterimol/B2: 3.68027	Sterimol/B3: 3.95567
Sterimol/B4: 5.85953	Sterimol/L: 17.6627

Surface and Volume Properties
Accessible surface: 534.037	Positive charged surface: 314.96	Negative charged surface: 219.077	Volume: 280.125
Hydrophobic surface: 494.479	Hydrophilic surface: 39.558

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

search links for this molecule:

Parent related molecule:

MMs00180317
ASINEX-ZINC00819108