MMsINC Database Search


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MMsINC code: MMs02657432

Type: Neutral
Formula: C₇H₇BrN₂O

SMILES:

Brc1ncccc1NC(=O)C

InChI:

InChI=1/C7H7BrN2O/c1-5(11)10-6-3-2-4-9-7(6)8/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6678 kcal/mol

Physical Properties
Molecular Weight: 215.05 g/mol	logS: -1.73784	SlogP: 1.8025	Reactive groups: 0

Topological Properties
Globularity: 0.028038	Sterimol/B1: 2.40083	Sterimol/B2: 2.42086	Sterimol/B3: 3.3283
Sterimol/B4: 5.52026	Sterimol/L: 10.9677

Surface and Volume Properties
Accessible surface: 353.169	Positive charged surface: 172.807	Negative charged surface: 180.363	Volume: 160.375
Hydrophobic surface: 294.339	Hydrophilic surface: 58.83

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.