MMsINC Database Search


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MMsINC code: MMs01677981

Type: Neutral
Formula: C₁₅H₁₀BrClN₂O

SMILES:

Brc1ccc(N\C=C/2\c3c(NC\2=O)cc(Cl)cc3)cc1

InChI:

InChI=1/C15H10BrClN2O/c16-9-1-4-11(5-2-9)18-8-13-12-6-3-10(17)7-14(12)19-15(13)20/h1-8,18H,(H,19,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9114 kcal/mol

Physical Properties
Molecular Weight: 349.615 g/mol	logS: -5.40701	SlogP: 4.5076	Reactive groups: 0

Topological Properties
Globularity: 3.75158e-07	Sterimol/B1: 2.16332	Sterimol/B2: 2.16868	Sterimol/B3: 3.52258
Sterimol/B4: 5.58411	Sterimol/L: 17.7391

Surface and Volume Properties
Accessible surface: 523.417	Positive charged surface: 196.739	Negative charged surface: 326.678	Volume: 274.875
Hydrophobic surface: 442.394	Hydrophilic surface: 81.023

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01677982
ENAMINE-ZINC06585446