MMsINC Database Search


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MMsINC code: MMs02731743

Type: Neutral
Formula: C₁₄H₁₁BrClN₃O

SMILES:

Brc1cc2[nH]c(nc2nc1)COc1ccc(cc1Cl)C

InChI:

InChI=1/C14H11BrClN3O/c1-8-2-3-12(10(16)4-8)20-7-13-18-11-5-9(15)6-17-14(11)19-13/h2-6H,7H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8372 kcal/mol

Physical Properties
Molecular Weight: 352.619 g/mol	logS: -5.7322	SlogP: 4.52762	Reactive groups: 0

Topological Properties
Globularity: 0.00550743	Sterimol/B1: 2.37489	Sterimol/B2: 2.51209	Sterimol/B3: 3.54668
Sterimol/B4: 4.93338	Sterimol/L: 17.7887

Surface and Volume Properties
Accessible surface: 534.455	Positive charged surface: 248.712	Negative charged surface: 285.743	Volume: 278.25
Hydrophobic surface: 464.481	Hydrophilic surface: 69.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.