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MMsINC code: MMs00105954

Type: Tautomer
Formula: C₁₇H₁₅BrN₂

SMILES:

BrC(Cn1c2c(nc1Cc1ccccc1)cccc2)=C

InChI:

InChI=1/C17H15BrN2/c1-13(18)12-20-16-10-6-5-9-15(16)19-17(20)11-14-7-3-2-4-8-14/h2-10H,1,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4675 kcal/mol

Physical Properties
Molecular Weight: 327.225 g/mol	logS: -4.98865	SlogP: 4.91097	Reactive groups: 0

Topological Properties
Globularity: 0.152487	Sterimol/B1: 2.27809	Sterimol/B2: 2.9304	Sterimol/B3: 4.61494
Sterimol/B4: 8.43107	Sterimol/L: 13.1541

Surface and Volume Properties
Accessible surface: 517.172	Positive charged surface: 248.985	Negative charged surface: 268.188	Volume: 287.875
Hydrophobic surface: 460.153	Hydrophilic surface: 57.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00105953
ASINEX-ZINC00275792