MMsINC Database Search


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MMsINC code: MMs00056479

Type: Neutral
Formula: C₇H₇BrN₂O

SMILES:

Brc1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C7H7BrN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7151 kcal/mol

Physical Properties
Molecular Weight: 215.05 g/mol	logS: -2.54261	SlogP: 1.5436	Reactive groups: 0

Topological Properties
Globularity: 1.33343e-07	Sterimol/B1: 2.16549	Sterimol/B2: 2.16651	Sterimol/B3: 2.53718
Sterimol/B4: 4.86347	Sterimol/L: 12.2085

Surface and Volume Properties
Accessible surface: 354.865	Positive charged surface: 155.512	Negative charged surface: 199.353	Volume: 159.625
Hydrophobic surface: 224.765	Hydrophilic surface: 130.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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.