MMsINC Database Search


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MMsINC code: MMs00054627

Type: Neutral
Formula: C₁₅H₈BrClN₄

SMILES:

Brc1cnc(Cl)nc1C(C#N)c1ncc2c(c1)cccc2

InChI:

InChI=1/C15H8BrClN4/c16-12-8-20-15(17)21-14(12)11(6-18)13-5-9-3-1-2-4-10(9)7-19-13/h1-5,7-8,11H/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8836 kcal/mol

Physical Properties
Molecular Weight: 359.614 g/mol	logS: -5.6946	SlogP: 4.09618	Reactive groups: 1

Topological Properties
Globularity: 0.148661	Sterimol/B1: 3.78316	Sterimol/B2: 4.12659	Sterimol/B3: 5.43574
Sterimol/B4: 5.80897	Sterimol/L: 13.7032

Surface and Volume Properties
Accessible surface: 529.567	Positive charged surface: 215.606	Negative charged surface: 302.89	Volume: 277.625
Hydrophobic surface: 429.664	Hydrophilic surface: 99.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.