MMsINC Database Search


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MMsINC code: MMs03348820

Type: Neutral
Formula: C₁₂H₁₀BrN₃O

SMILES:

Brc1cc(ccc1O)\C=N\Nc1ncccc1

InChI:

InChI=1/C12H10BrN3O/c13-10-7-9(4-5-11(10)17)8-15-16-12-3-1-2-6-14-12/h1-8,17H,(H,14,16)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4341 kcal/mol

Physical Properties
Molecular Weight: 292.136 g/mol	logS: -2.78847	SlogP: 2.9957	Reactive groups: 0

Topological Properties
Globularity: 0.00163306	Sterimol/B1: 2.097	Sterimol/B2: 2.35242	Sterimol/B3: 3.73589
Sterimol/B4: 5.65134	Sterimol/L: 15.1522

Surface and Volume Properties
Accessible surface: 484.591	Positive charged surface: 259.071	Negative charged surface: 225.52	Volume: 235.875
Hydrophobic surface: 380.507	Hydrophilic surface: 104.084

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.