MMsINC Database Search


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MMsINC code: MMs00113969

Type: Neutral
Formula: C₁₄H₁₂BrN₂+

SMILES:

Brc1[nH+]c2c(n1Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5381 kcal/mol

Physical Properties
Molecular Weight: 288.168 g/mol	logS: -5.13423	SlogP: 3.5326	Reactive groups: 0

Topological Properties
Globularity: 0.139369	Sterimol/B1: 2.33271	Sterimol/B2: 2.98214	Sterimol/B3: 4.60847
Sterimol/B4: 6.40926	Sterimol/L: 13.2495

Surface and Volume Properties
Accessible surface: 458.759	Positive charged surface: 238.977	Negative charged surface: 219.781	Volume: 246
Hydrophobic surface: 407.599	Hydrophilic surface: 51.16

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

MMs00113970
ASINEX-ZINC00301637