MMsINC Database Search


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MMsINC code: MMs02659757

Type: Neutral
Formula: C₁₆H₁₀BrClN₂

SMILES:

Brc1c(nc(nc1Cl)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H10BrClN2/c17-13-14(11-7-3-1-4-8-11)19-16(20-15(13)18)12-9-5-2-6-10-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4089 kcal/mol

Physical Properties
Molecular Weight: 345.627 g/mol	logS: -7.50452	SlogP: 5.2265	Reactive groups: 0

Topological Properties
Globularity: 0.0282094	Sterimol/B1: 2.80433	Sterimol/B2: 2.93226	Sterimol/B3: 3.13288
Sterimol/B4: 8.00209	Sterimol/L: 14.4719

Surface and Volume Properties
Accessible surface: 520.393	Positive charged surface: 210.288	Negative charged surface: 301.705	Volume: 277.75
Hydrophobic surface: 488.166	Hydrophilic surface: 32.227

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.