MMsINC Database Search


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MMsINC code: MMs01754647

Type: Tautomer
Formula: C₁₂H₁₃BrN₂

SMILES:

BrC(Cn1c2c(nc1CC)cccc2)=C

InChI:

InChI=1/C12H13BrN2/c1-3-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4707 kcal/mol

Physical Properties
Molecular Weight: 265.154 g/mol	logS: -3.54796	SlogP: 3.88257	Reactive groups: 0

Topological Properties
Globularity: 0.119031	Sterimol/B1: 2.44443	Sterimol/B2: 2.47602	Sterimol/B3: 3.79619
Sterimol/B4: 7.90438	Sterimol/L: 11.5023

Surface and Volume Properties
Accessible surface: 433.361	Positive charged surface: 222.486	Negative charged surface: 210.876	Volume: 229.5
Hydrophobic surface: 348.271	Hydrophilic surface: 85.09

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:

MMs01754646
IBS-ZINC00552916