MMsINC Database Search


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MMsINC code: MMs03024874

Type: Neutral
Formula: C₁₀H₁₄BrN

SMILES:

BrC(CNCC)c1ccccc1

InChI:

InChI=1/C10H14BrN/c1-2-12-8-10(11)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.159 kcal/mol

Physical Properties
Molecular Weight: 228.133 g/mol	logS: -2.54612	SlogP: 2.8276	Reactive groups: 0

Topological Properties
Globularity: 0.0672846	Sterimol/B1: 2.97894	Sterimol/B2: 3.79787	Sterimol/B3: 3.82665
Sterimol/B4: 4.91452	Sterimol/L: 13.4561

Surface and Volume Properties
Accessible surface: 420.687	Positive charged surface: 241.452	Negative charged surface: 179.236	Volume: 201.875
Hydrophobic surface: 309.168	Hydrophilic surface: 111.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs03024875
PUBCHEM-ZINC03622964