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MMsINC code: MMs01739379

Type: Tautomer
Formula: C₁₃H₁₃BrN₂

SMILES:

Brc1ccc(cc1)-c1n2CCCCc2nc1

InChI:

InChI=1/C13H13BrN2/c14-11-6-4-10(5-7-11)12-9-15-13-3-1-2-8-16(12)13/h4-7,9H,1-3,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0267 kcal/mol

Physical Properties
Molecular Weight: 277.165 g/mol	logS: -3.78791	SlogP: 3.91527	Reactive groups: 0

Topological Properties
Globularity: 0.0368329	Sterimol/B1: 2.89958	Sterimol/B2: 3.0368	Sterimol/B3: 3.40232
Sterimol/B4: 5.26129	Sterimol/L: 14.1109

Surface and Volume Properties
Accessible surface: 440.32	Positive charged surface: 253.434	Negative charged surface: 186.886	Volume: 233.25
Hydrophobic surface: 415.755	Hydrophilic surface: 24.565

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

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Parent related molecule:

MMs01739378
IBS-ZINC00494713