MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01621766

Type: Neutral
Formula: C₁₆H₁₄BrClN₂O₂

SMILES:

Brc1cc(NC(=O)CCNC(=O)c2ccccc2Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4952 kcal/mol

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

Topological Properties
Globularity: 0.0111388	Sterimol/B1: 2.46307	Sterimol/B2: 2.55545	Sterimol/B3: 3.59576
Sterimol/B4: 6.42321	Sterimol/L: 19.4038

Surface and Volume Properties
Accessible surface: 591.932	Positive charged surface: 271.596	Negative charged surface: 320.336	Volume: 307.625
Hydrophobic surface: 518.501	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.