MMsINC Database Search


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MMsINC code: MMs02886442

Type: Neutral
Formula: C₁₄H₁₀BrN₂+

SMILES:

Brc1cc(ccc1)-c1nc2[n+](cc1)cccc2

InChI:

InChI=1/C14H10BrN2/c15-12-5-3-4-11(10-12)13-7-9-17-8-2-1-6-14(17)16-13/h1-10H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8483 kcal/mol

Physical Properties
Molecular Weight: 286.152 g/mol	logS: -5.36711	SlogP: 3.2498	Reactive groups: 0

Topological Properties
Globularity: 4.40223e-07	Sterimol/B1: 2.16205	Sterimol/B2: 2.16995	Sterimol/B3: 2.74598
Sterimol/B4: 5.7078	Sterimol/L: 14.5506

Surface and Volume Properties
Accessible surface: 464.331	Positive charged surface: 221.632	Negative charged surface: 237.163	Volume: 238.375
Hydrophobic surface: 405.002	Hydrophilic surface: 59.329

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