MMsINC Database Search


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

MMsINC code: MMs01106305

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1cc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)ccc1

InChI:

InChI=1/C17H13BrN2O3/c1-10(15(21)19-12-6-4-5-11(18)9-12)20-16(22)13-7-2-3-8-14(13)17(20)23/h2-10H,1H3,(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3257 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -5.34876	SlogP: 3.0723	Reactive groups: 0

Topological Properties
Globularity: 0.0817678	Sterimol/B1: 2.17617	Sterimol/B2: 3.52125	Sterimol/B3: 4.61199
Sterimol/B4: 8.8069	Sterimol/L: 16.0016

Surface and Volume Properties
Accessible surface: 563.642	Positive charged surface: 254.923	Negative charged surface: 308.719	Volume: 301.875
Hydrophobic surface: 452.02	Hydrophilic surface: 111.622

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.