MMsINC Database Search


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MMsINC code: MMs00616007

Type: Neutral
Formula: C₁₃H₁₀BrN₂+

SMILES:

Brc1ccccc1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C13H9BrN2/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8823 kcal/mol

Physical Properties
Molecular Weight: 274.141 g/mol	logS: -5.55624	SlogP: 3.4115	Reactive groups: 0

Topological Properties
Globularity: 0.0329283	Sterimol/B1: 2.097	Sterimol/B2: 2.71836	Sterimol/B3: 3.95397
Sterimol/B4: 5.96841	Sterimol/L: 13.7399

Surface and Volume Properties
Accessible surface: 439.173	Positive charged surface: 220.301	Negative charged surface: 218.872	Volume: 226.75
Hydrophobic surface: 385.571	Hydrophilic surface: 53.602

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

MMs00616008
CHEMBRIDGE-ZINC00440656