MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02610339

Type: Neutral
Formula: C₁₂H₁₀BrN₃O₂

SMILES:

Brc1cnc(Oc2cc(NC(=O)C)ccc2)nc1

InChI:

InChI=1/C12H10BrN3O2/c1-8(17)16-10-3-2-4-11(5-10)18-12-14-6-9(13)7-15-12/h2-7H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8248 kcal/mol

Physical Properties
Molecular Weight: 308.135 g/mol	logS: -3.97203	SlogP: 2.9898	Reactive groups: 0

Topological Properties
Globularity: 0.0754269	Sterimol/B1: 2.98767	Sterimol/B2: 3.0302	Sterimol/B3: 3.4942
Sterimol/B4: 6.81004	Sterimol/L: 14.2857

Surface and Volume Properties
Accessible surface: 488.675	Positive charged surface: 266.726	Negative charged surface: 221.949	Volume: 242.625
Hydrophobic surface: 409.458	Hydrophilic surface: 79.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.