MMsINC Database Search


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MMsINC code: MMs01590696

Type: Neutral
Formula: C₁₈H₁₂BrClN₂O

SMILES:

Brc1cc(ccc1)\C=C\1/CCN2C/1=Nc1c(ccc(Cl)c1)C2=O

InChI:

InChI=1/C18H12BrClN2O/c19-13-3-1-2-11(9-13)8-12-6-7-22-17(12)21-16-10-14(20)4-5-15(16)18(22)23/h1-5,8-10H,6-7H2/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8733 kcal/mol

Physical Properties
Molecular Weight: 387.664 g/mol	logS: -6.22421	SlogP: 5.0756	Reactive groups: 0

Topological Properties
Globularity: 0.030211	Sterimol/B1: 2.31313	Sterimol/B2: 3.60334	Sterimol/B3: 4.62291
Sterimol/B4: 6.09923	Sterimol/L: 16.5028

Surface and Volume Properties
Accessible surface: 568.094	Positive charged surface: 246.592	Negative charged surface: 321.501	Volume: 310.125
Hydrophobic surface: 513.036	Hydrophilic surface: 55.058

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.