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APOLLO-ZINC02528151

MMsINC code: MMs00052909

Type: Tautomer
Formula: C₉H₈BrN₂+

SMILES:

Brc1ccc(-n2cc[nH+]c2)cc1

InChI:

InChI=1/C9H7BrN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3288 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 224.081 g/mol	logS: -2.77297	SlogP: 2.0539	Reactive groups: 0

Topological Properties
Globularity: 3.56332e-05	Sterimol/B1: 2.15647	Sterimol/B2: 2.17553	Sterimol/B3: 2.44837
Sterimol/B4: 4.86751	Sterimol/L: 12.9006

Surface and Volume Properties
Accessible surface: 374.09	Positive charged surface: 221.547	Negative charged surface: 152.542	Volume: 181.375
Hydrophobic surface: 260.803	Hydrophilic surface: 113.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00052908
APOLLO-ZINC02528151