MMsINC Database Search


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MMsINC code: MMs03618060

Type: Neutral
Formula: C₁₀H₈BrN₃

SMILES:

Brc1ccc(cc1)-c1nc(ncc1)N

InChI:

InChI=1/C10H8BrN3/c11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9/h1-6H,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.06886 kcal/mol

Physical Properties
Molecular Weight: 250.099 g/mol	logS: -4.09593	SlogP: 2.4883	Reactive groups: 0

Topological Properties
Globularity: 2.7493e-07	Sterimol/B1: 2.16561	Sterimol/B2: 2.16639	Sterimol/B3: 2.70666
Sterimol/B4: 5.48816	Sterimol/L: 13.5106

Surface and Volume Properties
Accessible surface: 404.815	Positive charged surface: 201.821	Negative charged surface: 197.458	Volume: 197.625
Hydrophobic surface: 297.76	Hydrophilic surface: 107.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.