MMsINC Database Search


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MMsINC code: MMs01763714

Type: Neutral
Formula: C₂₀H₁₃BrClN₂O+

SMILES:

Brc1cc2c(NC(=O)C([n+]3ccccc3)=C2c2ccccc2Cl)cc1

InChI:

InChI=1/C20H12BrClN2O/c21-13-8-9-17-15(12-13)18(14-6-2-3-7-16(14)22)19(20(25)23-17)24-10-4-1-5-11-24/h1-12H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.436 kcal/mol

Physical Properties
Molecular Weight: 412.694 g/mol	logS: -6.28873	SlogP: 4.57599	Reactive groups: 0

Topological Properties
Globularity: 0.138655	Sterimol/B1: 3.32553	Sterimol/B2: 3.96548	Sterimol/B3: 4.92783
Sterimol/B4: 7.37584	Sterimol/L: 14.1573

Surface and Volume Properties
Accessible surface: 565.406	Positive charged surface: 262.143	Negative charged surface: 303.263	Volume: 337.375
Hydrophobic surface: 490.249	Hydrophilic surface: 75.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.