MMsINC Database Search


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MMsINC code: MMs03175321

Type: Neutral
Formula: C₈H₆BrN₃

SMILES:

Brc1nc(N)cc2c1ccnc2

InChI:

InChI=1/C8H6BrN3/c9-8-6-1-2-11-4-5(6)3-7(10)12-8/h1-4H,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4934 kcal/mol

Physical Properties
Molecular Weight: 224.061 g/mol	logS: -2.18027	SlogP: 1.9745	Reactive groups: 0

Topological Properties
Globularity: 2.28309e-07	Sterimol/B1: 2.16577	Sterimol/B2: 2.16623	Sterimol/B3: 4.81899
Sterimol/B4: 5.09453	Sterimol/L: 10.7851

Surface and Volume Properties
Accessible surface: 346.117	Positive charged surface: 183.973	Negative charged surface: 151.072	Volume: 166.25
Hydrophobic surface: 240.416	Hydrophilic surface: 105.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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.