MMsINC Database Search


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MMsINC code: MMs02613785

Type: Neutral
Formula: C₁₅H₁₀BrClN₂

SMILES:

Brc1ccc(-n2ncc(c2)-c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C15H10BrClN2/c16-13-3-7-15(8-4-13)19-10-12(9-18-19)11-1-5-14(17)6-2-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3265 kcal/mol

Physical Properties
Molecular Weight: 333.616 g/mol	logS: -5.78985	SlogP: 4.9552	Reactive groups: 0

Topological Properties
Globularity: 4.69743e-07	Sterimol/B1: 2.16367	Sterimol/B2: 2.16833	Sterimol/B3: 3.23484
Sterimol/B4: 5.25787	Sterimol/L: 17.8778

Surface and Volume Properties
Accessible surface: 510.523	Positive charged surface: 180.981	Negative charged surface: 329.542	Volume: 271.25
Hydrophobic surface: 482.525	Hydrophilic surface: 27.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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.