MMsINC Database Search


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

MMsINC code: MMs03608105

Type: Neutral
Formula: C₁₇H₁₆BrN₃O₃

SMILES:

Brc1ccccc1C(=O)NC(C(=O)N\N=C/c1ccc(O)cc1)C

InChI:

InChI=1/C17H16BrN3O3/c1-11(20-17(24)14-4-2-3-5-15(14)18)16(23)21-19-10-12-6-8-13(22)9-7-12/h2-11,22H,1H3,(H,20,24)(H,21,23)/b19-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.328 kcal/mol

Physical Properties
Molecular Weight: 390.237 g/mol	logS: -4.76637	SlogP: 2.4233	Reactive groups: 0

Topological Properties
Globularity: 0.028464	Sterimol/B1: 2.48503	Sterimol/B2: 3.74905	Sterimol/B3: 4.68701
Sterimol/B4: 5.77898	Sterimol/L: 18.4124

Surface and Volume Properties
Accessible surface: 598.714	Positive charged surface: 301.065	Negative charged surface: 297.648	Volume: 319.875
Hydrophobic surface: 426.873	Hydrophilic surface: 171.841

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.