MMsINC Database Search


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MMsINC code: MMs00114908

Type: Neutral
Formula: C₁₄H₁₂BrN₂+

SMILES:

Brc1ccc(cc1)Cn1c2c([nH+]c1)cccc2

InChI:

InChI=1/C14H11BrN2/c15-12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h1-8,10H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.44 kcal/mol

Physical Properties
Molecular Weight: 288.168 g/mol	logS: -4.53249	SlogP: 3.5326	Reactive groups: 0

Topological Properties
Globularity: 0.139075	Sterimol/B1: 3.25697	Sterimol/B2: 3.66785	Sterimol/B3: 4.21593
Sterimol/B4: 4.62095	Sterimol/L: 14.5045

Surface and Volume Properties
Accessible surface: 469.411	Positive charged surface: 251.301	Negative charged surface: 218.11	Volume: 246.25
Hydrophobic surface: 400.783	Hydrophilic surface: 68.628

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

MMs00114909
ASINEX-ZINC00305432