MMsINC Database Search


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MMsINC code: MMs00733013

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₃

SMILES:

Brc1cc(NC(=O)C(=O)c2ccccc2NC(=O)C)ccc1

InChI:

InChI=1/C16H13BrN2O3/c1-10(20)18-14-8-3-2-7-13(14)15(21)16(22)19-12-6-4-5-11(17)9-12/h2-9H,1H3,(H,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.449 kcal/mol

Physical Properties
Molecular Weight: 361.195 g/mol	logS: -4.98606	SlogP: 3.2289	Reactive groups: 0

Topological Properties
Globularity: 0.0233047	Sterimol/B1: 2.03399	Sterimol/B2: 3.14461	Sterimol/B3: 3.19793
Sterimol/B4: 8.24765	Sterimol/L: 15.8128

Surface and Volume Properties
Accessible surface: 551.687	Positive charged surface: 265.273	Negative charged surface: 286.414	Volume: 291
Hydrophobic surface: 448.518	Hydrophilic surface: 103.169

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.