MMsINC Database Search


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

MMsINC code: MMs00614491

Type: Neutral
Formula: C₁₅H₁₂BrN₃O

SMILES:

Br\C(=C/c1ccccc1)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C15H12BrN3O/c16-14(9-12-5-2-1-3-6-12)11-18-19-15(20)13-7-4-8-17-10-13/h1-11H,(H,19,20)/b14-9-,18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.265 kcal/mol

Physical Properties
Molecular Weight: 330.185 g/mol	logS: -3.94491	SlogP: 3.3421	Reactive groups: 0

Topological Properties
Globularity: 0.00854018	Sterimol/B1: 2.59854	Sterimol/B2: 2.91136	Sterimol/B3: 3.34873
Sterimol/B4: 4.21563	Sterimol/L: 18.6446

Surface and Volume Properties
Accessible surface: 538.25	Positive charged surface: 296.236	Negative charged surface: 242.014	Volume: 275.875
Hydrophobic surface: 443.766	Hydrophilic surface: 94.484

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.