MMsINC Database Search


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MMsINC code: MMs01015716

Type: Tautomer
Formula: C₁₅H₁₄FN₃

SMILES:

Fc1ccccc1CNc1nc2c(n1C)cccc2

InChI:

InChI=1/C15H14FN3/c1-19-14-9-5-4-8-13(14)18-15(19)17-10-11-6-2-3-7-12(11)16/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4425 kcal/mol

Physical Properties
Molecular Weight: 255.296 g/mol	logS: -4.15967	SlogP: 3.9501	Reactive groups: 0

Topological Properties
Globularity: 0.0552558	Sterimol/B1: 2.09152	Sterimol/B2: 3.09994	Sterimol/B3: 4.12876
Sterimol/B4: 6.75204	Sterimol/L: 15.8699

Surface and Volume Properties
Accessible surface: 494.057	Positive charged surface: 301.342	Negative charged surface: 192.714	Volume: 249.625
Hydrophobic surface: 452.75	Hydrophilic surface: 41.307

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:

MMs01015715
CHEMDIV-ZINC06752525