MMsINC Database Search


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MMsINC code: MMs02350339

Type: Neutral
Formula: C₁₀H₉BrN₂

SMILES:

Brc1cc2nc3n(CCC3)c2cc1

InChI:

InChI=1/C10H9BrN2/c11-7-3-4-9-8(6-7)12-10-2-1-5-13(9)10/h3-4,6H,1-2,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7745 kcal/mol

Physical Properties
Molecular Weight: 237.1 g/mol	logS: -3.00644	SlogP: 3.01137	Reactive groups: 0

Topological Properties
Globularity: 0.0347026	Sterimol/B1: 2.63725	Sterimol/B2: 2.82	Sterimol/B3: 2.83482
Sterimol/B4: 4.86086	Sterimol/L: 12.8554

Surface and Volume Properties
Accessible surface: 393.712	Positive charged surface: 215.383	Negative charged surface: 178.329	Volume: 188.5
Hydrophobic surface: 365.681	Hydrophilic surface: 28.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.