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MMsINC code: MMs00638689

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1ccc(NC(=O)Cn2c3c(cccc3)c(C=O)c2C)cc1

InChI:

InChI=1/C18H15BrN2O2/c1-12-16(11-22)15-4-2-3-5-17(15)21(12)10-18(23)20-14-8-6-13(19)7-9-14/h2-9,11H,10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4614 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -4.97511	SlogP: 4.42982	Reactive groups: 1

Topological Properties
Globularity: 0.117926	Sterimol/B1: 2.23613	Sterimol/B2: 3.75567	Sterimol/B3: 4.54459
Sterimol/B4: 8.27612	Sterimol/L: 15.8208

Surface and Volume Properties
Accessible surface: 571.831	Positive charged surface: 273.168	Negative charged surface: 293.35	Volume: 314.25
Hydrophobic surface: 480.814	Hydrophilic surface: 91.017

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.