MMsINC Database Search


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MMsINC code: MMs02258660

Type: Neutral
Formula: C₆H₅BrN₂O

SMILES:

Brc1ccncc1C(=O)N

InChI:

InChI=1/C6H5BrN2O/c7-5-1-2-9-3-4(5)6(8)10/h1-3H,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4729 kcal/mol

Physical Properties
Molecular Weight: 201.023 g/mol	logS: -1.46925	SlogP: 0.943	Reactive groups: 0

Topological Properties
Globularity: 2.45436e-07	Sterimol/B1: 2.16523	Sterimol/B2: 2.16677	Sterimol/B3: 4.07788
Sterimol/B4: 4.51587	Sterimol/L: 9.69232

Surface and Volume Properties
Accessible surface: 309.54	Positive charged surface: 171.225	Negative charged surface: 138.315	Volume: 141.625
Hydrophobic surface: 204.775	Hydrophilic surface: 104.765

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.