MMsINC Database Search


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

MMsINC code: MMs00132892

Type: Neutral
Formula: C₁₅H₁₂BrN₃O

SMILES:

Brc1ccc(NC(=O)C(Cc2cccnc2)C#N)cc1

InChI:

InChI=1/C15H12BrN3O/c16-13-3-5-14(6-4-13)19-15(20)12(9-17)8-11-2-1-7-18-10-11/h1-7,10,12H,8H2,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.019 kcal/mol

Physical Properties
Molecular Weight: 330.185 g/mol	logS: -3.38244	SlogP: 3.16505	Reactive groups: 0

Topological Properties
Globularity: 0.0602977	Sterimol/B1: 3.41144	Sterimol/B2: 4.07006	Sterimol/B3: 4.17034
Sterimol/B4: 4.25976	Sterimol/L: 17.8214

Surface and Volume Properties
Accessible surface: 527.082	Positive charged surface: 265.954	Negative charged surface: 261.128	Volume: 273.75
Hydrophobic surface: 421.786	Hydrophilic surface: 105.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.