MMsINC Database Search


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MMsINC code: MMs01968659

Type: Neutral
Formula: C₁₇H₁₄BrClN₂O₂

SMILES:

Brc1cc2c(N(Cc3ccccc3Cl)C(=O)C2NC(=O)C)cc1

InChI:

InChI=1/C17H14BrClN2O2/c1-10(22)20-16-13-8-12(18)6-7-15(13)21(17(16)23)9-11-4-2-3-5-14(11)19/h2-8,16H,9H2,1H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.681 kcal/mol

Physical Properties
Molecular Weight: 393.668 g/mol	logS: -5.37589	SlogP: 4.1884	Reactive groups: 0

Topological Properties
Globularity: 0.20067	Sterimol/B1: 2.5874	Sterimol/B2: 2.76327	Sterimol/B3: 5.16295
Sterimol/B4: 9.65198	Sterimol/L: 12.4871

Surface and Volume Properties
Accessible surface: 561.06	Positive charged surface: 258.131	Negative charged surface: 302.929	Volume: 315.625
Hydrophobic surface: 486.841	Hydrophilic surface: 74.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.