MMsINC Database Search


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MMsINC code: MMs00105522

Type: Neutral
Formula: C₁₄H₈BrClN₂

SMILES:

Brc1cc2c(ncnc2-c2ccccc2Cl)cc1

InChI:

InChI=1/C14H8BrClN2/c15-9-5-6-13-11(7-9)14(18-8-17-13)10-3-1-2-4-12(10)16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5512 kcal/mol

Physical Properties
Molecular Weight: 319.589 g/mol	logS: -6.35428	SlogP: 4.7127	Reactive groups: 0

Topological Properties
Globularity: 0.0701376	Sterimol/B1: 2.19096	Sterimol/B2: 4.47244	Sterimol/B3: 4.72637
Sterimol/B4: 6.5645	Sterimol/L: 12.4335

Surface and Volume Properties
Accessible surface: 461.97	Positive charged surface: 186.802	Negative charged surface: 269.329	Volume: 247.375
Hydrophobic surface: 400.993	Hydrophilic surface: 60.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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.