MMsINC Database Search


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MMsINC code: MMs03313019

Type: Neutral
Formula: C₁₂H₉BrClN₅

SMILES:

Brc1c2n(nc1-c1ccc(Cl)cc1)C(N)=CC(=N2)N

InChI:

InChI=1/C12H9BrClN5/c13-10-11(6-1-3-7(14)4-2-6)18-19-9(16)5-8(15)17-12(10)19/h1-5H,16H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2061 kcal/mol

Physical Properties
Molecular Weight: 338.596 g/mol	logS: -5.11643	SlogP: 2.7254	Reactive groups: 0

Topological Properties
Globularity: 0.016673	Sterimol/B1: 2.16344	Sterimol/B2: 3.12413	Sterimol/B3: 3.44305
Sterimol/B4: 6.19909	Sterimol/L: 15.805

Surface and Volume Properties
Accessible surface: 496.58	Positive charged surface: 224.921	Negative charged surface: 271.659	Volume: 253.625
Hydrophobic surface: 334.015	Hydrophilic surface: 162.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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.