MMsINC Database Search


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MMsINC code: MMs02657049

Type: Neutral
Formula: C₉H₇BrN₂

SMILES:

Brc1cc2cccnc2nc1C

InChI:

InChI=1/C9H7BrN2/c1-6-8(10)5-7-3-2-4-11-9(7)12-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5699 kcal/mol

Physical Properties
Molecular Weight: 223.073 g/mol	logS: -3.82868	SlogP: 2.70072	Reactive groups: 0

Topological Properties
Globularity: 0.0128682	Sterimol/B1: 2.16697	Sterimol/B2: 2.51208	Sterimol/B3: 2.72448
Sterimol/B4: 5.25229	Sterimol/L: 10.9501

Surface and Volume Properties
Accessible surface: 365.574	Positive charged surface: 177.614	Negative charged surface: 182.368	Volume: 172.5
Hydrophobic surface: 324.714	Hydrophilic surface: 40.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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.