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CHEMBLOCK-ZINC00056298

MMsINC code: MMs00490917

Type: Tautomer
Formula: C₉H₈BrN₃

SMILES:

Brc1[nH]cnc1-c1ccc(N)cc1

InChI:

InChI=1/C9H8BrN3/c10-9-8(12-5-13-9)6-1-3-7(11)4-2-6/h1-5H,11H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.317 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 238.088 g/mol	logS: -3.50681	SlogP: 2.4214	Reactive groups: 0

Topological Properties
Globularity: 0.0196076	Sterimol/B1: 2.41717	Sterimol/B2: 2.67256	Sterimol/B3: 3.01821
Sterimol/B4: 5.94391	Sterimol/L: 11.9296

Surface and Volume Properties
Accessible surface: 386.015	Positive charged surface: 212.368	Negative charged surface: 173.647	Volume: 185
Hydrophobic surface: 286.072	Hydrophilic surface: 99.943

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00490916
CHEMBLOCK-ZINC00056298