MMsINC Database Search


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MMsINC code: MMs02551508

Type: Neutral
Formula: C₁₂H₁₁BrN₂O

SMILES:

Brc1cc(CNc2ccncc2)c(O)cc1

InChI:

InChI=1/C12H11BrN2O/c13-10-1-2-12(16)9(7-10)8-15-11-3-5-14-6-4-11/h1-7,16H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6377 kcal/mol

Physical Properties
Molecular Weight: 279.137 g/mol	logS: -2.41954	SlogP: 3.4282	Reactive groups: 0

Topological Properties
Globularity: 0.104904	Sterimol/B1: 3.48134	Sterimol/B2: 3.56821	Sterimol/B3: 3.57239
Sterimol/B4: 4.61041	Sterimol/L: 13.5056

Surface and Volume Properties
Accessible surface: 461.077	Positive charged surface: 254.926	Negative charged surface: 206.151	Volume: 227.375
Hydrophobic surface: 388.539	Hydrophilic surface: 72.538

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.