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MMsINC code: MMs00596131

Type: Neutral
Formula: C₁₂H₁₂BrN₃

SMILES:

Brc1cc2c3c([nH]c2cc1)/C(=N\N)/CCC3

InChI:

InChI=1/C12H12BrN3/c13-7-4-5-10-9(6-7)8-2-1-3-11(16-14)12(8)15-10/h4-6,15H,1-3,14H2/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.504 kcal/mol

Physical Properties
Molecular Weight: 278.153 g/mol	logS: -3.67125	SlogP: 2.92947	Reactive groups: 0

Topological Properties
Globularity: 0.0265743	Sterimol/B1: 2.94119	Sterimol/B2: 2.94671	Sterimol/B3: 3.34945
Sterimol/B4: 5.10305	Sterimol/L: 13.7496

Surface and Volume Properties
Accessible surface: 445.782	Positive charged surface: 232.868	Negative charged surface: 207.103	Volume: 226.625
Hydrophobic surface: 330.789	Hydrophilic surface: 114.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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.