MMsINC Database Search


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MMsINC code: MMs00446318

Type: Neutral
Formula: C₁₀H₁₁BrN₂

SMILES:

Brc1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C10H11BrN2/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0956 kcal/mol

Physical Properties
Molecular Weight: 239.116 g/mol	logS: -3.10848	SlogP: 3.39352	Reactive groups: 0

Topological Properties
Globularity: 0.0697923	Sterimol/B1: 2.09989	Sterimol/B2: 2.27508	Sterimol/B3: 3.41761
Sterimol/B4: 5.94019	Sterimol/L: 12.0025

Surface and Volume Properties
Accessible surface: 404.782	Positive charged surface: 200.622	Negative charged surface: 204.16	Volume: 199.375
Hydrophobic surface: 357.076	Hydrophilic surface: 47.706

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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Ions/Tautomers related molecules: no related molecules available.