MMsINC Database Search


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MMsINC code: MMs02326694

Type: Neutral
Formula: C₉H₁₂BrN₂O+

SMILES:

BrCC[n+]1cc(ccc1)C(=O)NC

InChI:

InChI=1/C9H11BrN2O/c1-11-9(13)8-3-2-5-12(7-8)6-4-10/h2-3,5,7H,4,6H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6992 kcal/mol

Physical Properties
Molecular Weight: 244.112 g/mol	logS: -1.23602	SlogP: 0.995	Reactive groups: 1

Topological Properties
Globularity: 0.0442308	Sterimol/B1: 2.74871	Sterimol/B2: 2.8176	Sterimol/B3: 3.32179
Sterimol/B4: 5.5188	Sterimol/L: 14.0555

Surface and Volume Properties
Accessible surface: 425.847	Positive charged surface: 268.028	Negative charged surface: 157.819	Volume: 201.125
Hydrophobic surface: 248.769	Hydrophilic surface: 177.078

Pharmacophoric Properties
Hydrogen bond donors: 1	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.