MMsINC Database Search


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MMsINC code: MMs03469508

Type: Neutral
Formula: C₈H₆BrClN₄

SMILES:

Brc1ccc2nc(nc(N)c2c1Cl)N

InChI:

InChI=1/C8H6BrClN4/c9-3-1-2-4-5(6(3)10)7(11)14-8(12)13-4/h1-2H,(H4,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5697 kcal/mol

Physical Properties
Molecular Weight: 273.521 g/mol	logS: -4.31386	SlogP: 2.2101	Reactive groups: 0

Topological Properties
Globularity: 0.00591115	Sterimol/B1: 2.14725	Sterimol/B2: 2.18475	Sterimol/B3: 2.54289
Sterimol/B4: 6.54822	Sterimol/L: 12.2031

Surface and Volume Properties
Accessible surface: 387.953	Positive charged surface: 182.75	Negative charged surface: 199.796	Volume: 191.125
Hydrophobic surface: 213.651	Hydrophilic surface: 174.302

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.