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MMsINC code: MMs02456854

Type: Tautomer
Formula: C₈H₇Br₂N₃+2

SMILES:

Brc1[nH]c([nH+]c1Br)-[n+]1ccccc1

InChI:

InChI=1/C8H6Br2N3/c9-6-7(10)12-8(11-6)13-4-2-1-3-5-13/h1-5H,(H,11,12)/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6123 kcal/mol

Physical Properties
Molecular Weight: 304.973 g/mol	logS: -3.80509	SlogP: 1.6305	Reactive groups: 0

Topological Properties
Globularity: 5.04118e-08	Sterimol/B1: 2.16669	Sterimol/B2: 2.1671	Sterimol/B3: 4.02768
Sterimol/B4: 4.03018	Sterimol/L: 12.4903

Surface and Volume Properties
Accessible surface: 414.942	Positive charged surface: 174.103	Negative charged surface: 240.839	Volume: 204.125
Hydrophobic surface: 323.584	Hydrophilic surface: 91.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs02456853
NCID-ZINC05373902