MMsINC Database Search


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MMsINC code: MMs02609375

Type: Neutral
Formula: C₁₁H₁₀BrN₃O

SMILES:

Brc1cnc(nc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C11H10BrN3O/c1-16-10-4-2-9(3-5-10)15-11-13-6-8(12)7-14-11/h2-7H,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1689 kcal/mol

Physical Properties
Molecular Weight: 280.125 g/mol	logS: -3.65057	SlogP: 2.9913	Reactive groups: 0

Topological Properties
Globularity: 0.031525	Sterimol/B1: 2.62114	Sterimol/B2: 2.8199	Sterimol/B3: 3.1443
Sterimol/B4: 5.84845	Sterimol/L: 14.7293

Surface and Volume Properties
Accessible surface: 455.108	Positive charged surface: 273.844	Negative charged surface: 181.263	Volume: 222.75
Hydrophobic surface: 393.717	Hydrophilic surface: 61.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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.