MMsINC Database Search


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MMsINC code: MMs00044247

Type: Ionized
Formula: C₉H₄BrN₂O₂-

SMILES:

Brc1c2nc(ccc2cnc1)C(=O)[O-]

InChI:

InChI=1/C9H5BrN2O2/c10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6/h1-4H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.945 kcal/mol

Physical Properties
Molecular Weight: 252.047 g/mol	logS: -2.18844	SlogP: 0.7558	Reactive groups: 0

Topological Properties
Globularity: 2.19888e-08	Sterimol/B1: 2.1653	Sterimol/B2: 2.1667	Sterimol/B3: 2.56905
Sterimol/B4: 7.04729	Sterimol/L: 11.3596

Surface and Volume Properties
Accessible surface: 370.821	Positive charged surface: 155.196	Negative charged surface: 210.089	Volume: 180.625
Hydrophobic surface: 251.046	Hydrophilic surface: 119.775

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

MMs00044246
APOLLO-ZINC00154097