MMsINC Database Search


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MMsINC code: MMs01530200

Type: Tautomer
Formula: C₁₇H₁₂BrN₃

SMILES:

Brc1ccccc1\C=C(\C#N)/c1nc2c(n1C)cccc2

InChI:

InChI=1/C17H12BrN3/c1-21-16-9-5-4-8-15(16)20-17(21)13(11-19)10-12-6-2-3-7-14(12)18/h2-10H,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9138 kcal/mol

Physical Properties
Molecular Weight: 338.208 g/mol	logS: -5.25504	SlogP: 4.75918	Reactive groups: 0

Topological Properties
Globularity: 0.02034	Sterimol/B1: 2.17817	Sterimol/B2: 3.01363	Sterimol/B3: 3.22469
Sterimol/B4: 7.61166	Sterimol/L: 16.0818

Surface and Volume Properties
Accessible surface: 521.643	Positive charged surface: 251.136	Negative charged surface: 270.508	Volume: 286.25
Hydrophobic surface: 460.542	Hydrophilic surface: 61.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01530199
ENAMINE-ZINC03899789