MMsINC Database Search


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MMsINC code: MMs00601409

Type: Neutral
Formula: C₉H₈BrN₂+

SMILES:

Brc1ccc2[n+](c1)c(ccn2)C

InChI:

InChI=1/C9H8BrN2/c1-7-4-5-11-9-3-2-8(10)6-12(7)9/h2-6H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.303 kcal/mol

Physical Properties
Molecular Weight: 224.081 g/mol	logS: -3.28532	SlogP: 1.89122	Reactive groups: 0

Topological Properties
Globularity: 0.0177667	Sterimol/B1: 2.17526	Sterimol/B2: 2.50751	Sterimol/B3: 2.90603
Sterimol/B4: 6.10217	Sterimol/L: 10.2358

Surface and Volume Properties
Accessible surface: 367.771	Positive charged surface: 189.196	Negative charged surface: 178.575	Volume: 177.75
Hydrophobic surface: 328.575	Hydrophilic surface: 39.196

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.