MMsINC Database Search


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MMsINC code: MMs00054001

Type: Neutral
Formula: C₁₃H₁₁BrCl₂N₂O₂

SMILES:

BrCCNC(=O)c1c(noc1C)-c1c(Cl)cccc1Cl

InChI:

InChI=1/C13H11BrCl2N2O2/c1-7-10(13(19)17-6-5-14)12(18-20-7)11-8(15)3-2-4-9(11)16/h2-4H,5-6H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8454 kcal/mol

Physical Properties
Molecular Weight: 378.053 g/mol	logS: -5.44804	SlogP: 4.08152	Reactive groups: 1

Topological Properties
Globularity: 0.199585	Sterimol/B1: 2.54287	Sterimol/B2: 4.5992	Sterimol/B3: 4.78061
Sterimol/B4: 9.74761	Sterimol/L: 11.7703

Surface and Volume Properties
Accessible surface: 539.081	Positive charged surface: 206.774	Negative charged surface: 332.307	Volume: 283.25
Hydrophobic surface: 399.23	Hydrophilic surface: 139.851

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.