MMsINC Database Search


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MMsINC code: MMs02628998

Type: Neutral
Formula: C₁₅H₁₄BrN₂+

SMILES:

Brc1ccc(cc1)-c1[n+](c2c(n1C)cccc2)C

InChI:

InChI=1/C15H14BrN2/c1-17-13-5-3-4-6-14(13)18(2)15(17)11-7-9-12(16)10-8-11/h3-10H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0087 kcal/mol

Physical Properties
Molecular Weight: 302.195 g/mol	logS: -5.34426	SlogP: 4.1507	Reactive groups: 0

Topological Properties
Globularity: 0.0442802	Sterimol/B1: 2.06697	Sterimol/B2: 2.44612	Sterimol/B3: 3.12359
Sterimol/B4: 6.96887	Sterimol/L: 15.1976

Surface and Volume Properties
Accessible surface: 475.113	Positive charged surface: 266.231	Negative charged surface: 208.882	Volume: 264.125
Hydrophobic surface: 417.28	Hydrophilic surface: 57.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.