MMsINC Database Search


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MMsINC code: MMs00795320

Type: Neutral
Formula: C₁₅H₁₂BrClN₂O₂

SMILES:

Brc1ccc(NC(=O)CNC(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C15H12BrClN2O2/c16-11-3-7-13(8-4-11)19-14(20)9-18-15(21)10-1-5-12(17)6-2-10/h1-8H,9H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4584 kcal/mol

Physical Properties
Molecular Weight: 367.63 g/mol	logS: -5.35212	SlogP: 3.471	Reactive groups: 0

Topological Properties
Globularity: 0.0125625	Sterimol/B1: 2.68052	Sterimol/B2: 2.73942	Sterimol/B3: 3.22828
Sterimol/B4: 5.30395	Sterimol/L: 18.9157

Surface and Volume Properties
Accessible surface: 570.956	Positive charged surface: 237.556	Negative charged surface: 333.4	Volume: 291.5
Hydrophobic surface: 481.122	Hydrophilic surface: 89.834

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.