MMsINC Database Search


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MMsINC code: MMs01621747

Type: Neutral
Formula: C₁₆H₁₄BrClN₂O₂

SMILES:

Brc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1

InChI:

InChI=1/C16H14BrClN2O2/c17-11-5-7-12(8-6-11)20-15(21)9-10-19-16(22)13-3-1-2-4-14(13)18/h1-8H,9-10H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7064 kcal/mol

Physical Properties
Molecular Weight: 381.657 g/mol	logS: -5.23404	SlogP: 3.8611	Reactive groups: 0

Topological Properties
Globularity: 0.0103428	Sterimol/B1: 2.45811	Sterimol/B2: 2.53353	Sterimol/B3: 2.83102
Sterimol/B4: 6.43302	Sterimol/L: 20.1604

Surface and Volume Properties
Accessible surface: 590.65	Positive charged surface: 271.171	Negative charged surface: 319.479	Volume: 307.875
Hydrophobic surface: 517.219	Hydrophilic surface: 73.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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.