MMsINC Database Search


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MMsINC code: MMs01968660

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.641 kcal/mol

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

Topological Properties
Globularity: 0.092663	Sterimol/B1: 3.56089	Sterimol/B2: 3.56228	Sterimol/B3: 3.7548
Sterimol/B4: 8.91998	Sterimol/L: 14.5507

Surface and Volume Properties
Accessible surface: 563.397	Positive charged surface: 259.509	Negative charged surface: 303.889	Volume: 314.375
Hydrophobic surface: 487.165	Hydrophilic surface: 76.232

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.