MMsINC Database Search


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MMsINC code: MMs01304484

Type: Tautomer
Formula: C₂₁H₁₄FN₃

SMILES:

Fc1cc2c([nH]c(c2-c2[nH]c3c(n2)cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C21H14FN3/c22-14-10-11-16-15(12-14)19(20(23-16)13-6-2-1-3-7-13)21-24-17-8-4-5-9-18(17)25-21/h1-12,23H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0211 kcal/mol

Physical Properties
Molecular Weight: 327.362 g/mol	logS: -7.4703	SlogP: 5.5173	Reactive groups: 0

Topological Properties
Globularity: 0.0313306	Sterimol/B1: 2.36048	Sterimol/B2: 2.93466	Sterimol/B3: 2.9598
Sterimol/B4: 10.1276	Sterimol/L: 14.7415

Surface and Volume Properties
Accessible surface: 554.682	Positive charged surface: 276.123	Negative charged surface: 272.308	Volume: 310.25
Hydrophobic surface: 515.578	Hydrophilic surface: 39.104

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

search links for this molecule:

Parent related molecule:

MMs01304483
ENAMINE-ZINC03201431