MMsINC Database Search


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MMsINC code: MMs01115801

Type: Neutral
Formula: C₁₆H₁₄BrClN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2Cl)c(N(C(=O)CN)C)cc1

InChI:

InChI=1/C16H14BrClN2O2/c1-20(15(21)9-19)14-7-6-10(17)8-12(14)16(22)11-4-2-3-5-13(11)18/h2-8H,9,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.684 kcal/mol

Physical Properties
Molecular Weight: 381.657 g/mol	logS: -5.06983	SlogP: 3.255	Reactive groups: 0

Topological Properties
Globularity: 0.159556	Sterimol/B1: 2.69429	Sterimol/B2: 4.29297	Sterimol/B3: 5.3518
Sterimol/B4: 6.62201	Sterimol/L: 13.612

Surface and Volume Properties
Accessible surface: 549.817	Positive charged surface: 268.371	Negative charged surface: 281.446	Volume: 307.125
Hydrophobic surface: 446.625	Hydrophilic surface: 103.192

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

MMs01115802
CHEMSTAR-ZINC04543615