MMsINC Database Search


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MMsINC code: MMs02773990

Type: Neutral
Formula: C₁₃H₁₁BrClN₃O₂

SMILES:

Brc1ccc(nc1)NC(=O)Nc1cc(Cl)ccc1OC

InChI:

InChI=1/C13H11BrClN3O2/c1-20-11-4-3-9(15)6-10(11)17-13(19)18-12-5-2-8(14)7-16-12/h2-7H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0839 kcal/mol

Physical Properties
Molecular Weight: 356.607 g/mol	logS: -4.18023	SlogP: 4.1501	Reactive groups: 0

Topological Properties
Globularity: 0.0189575	Sterimol/B1: 2.55632	Sterimol/B2: 2.56948	Sterimol/B3: 3.06333
Sterimol/B4: 8.30292	Sterimol/L: 15.9516

Surface and Volume Properties
Accessible surface: 542.943	Positive charged surface: 283.011	Negative charged surface: 259.933	Volume: 272.125
Hydrophobic surface: 464.883	Hydrophilic surface: 78.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.