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NCID-ZINC01713596

MMsINC code: MMs02340033

Type: Tautomer
Formula: C₁₁H₁₅Br₂N

SMILES:

BrCCN(Cc1ccccc1)CCBr

InChI:

InChI=1/C11H15Br2N/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4928 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 321.056 g/mol	logS: -3.44339	SlogP: 3.5448	Reactive groups: 1

Topological Properties
Globularity: 0.153344	Sterimol/B1: 3.08022	Sterimol/B2: 3.8043	Sterimol/B3: 4.06401
Sterimol/B4: 6.50219	Sterimol/L: 13.2053

Surface and Volume Properties
Accessible surface: 480.39	Positive charged surface: 209.19	Negative charged surface: 271.2	Volume: 246.375
Hydrophobic surface: 284.392	Hydrophilic surface: 195.998

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:

MMs02340032
NCID-ZINC01713596