MMsINC Database Search


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MMsINC code: MMs02258524

Type: Neutral
Formula: C₁₃H₈Br₂ClNO₂

SMILES:

Brc1cc(Br)ccc1NC(=O)c1cc(Cl)ccc1O

InChI:

InChI=1/C13H8Br2ClNO2/c14-7-1-3-11(10(15)5-7)17-13(19)9-6-8(16)2-4-12(9)18/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6153 kcal/mol

Physical Properties
Molecular Weight: 405.473 g/mol	logS: -5.90799	SlogP: 4.8229	Reactive groups: 0

Topological Properties
Globularity: 0.0154575	Sterimol/B1: 2.71602	Sterimol/B2: 2.83889	Sterimol/B3: 4.68835
Sterimol/B4: 4.79131	Sterimol/L: 15.7098

Surface and Volume Properties
Accessible surface: 521.808	Positive charged surface: 162.045	Negative charged surface: 359.763	Volume: 274.125
Hydrophobic surface: 453.428	Hydrophilic surface: 68.38

Pharmacophoric Properties
Hydrogen bond donors: 2	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.