MMsINC Database Search


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

MMsINC code: MMs00113861

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

Brc1cc(ccc1)C(=O)N\N=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C15H13BrN2O3/c1-21-14-7-10(5-6-13(14)19)9-17-18-15(20)11-3-2-4-12(16)8-11/h2-9,19H,1H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9895 kcal/mol

Physical Properties
Molecular Weight: 349.184 g/mol	logS: -4.31697	SlogP: 2.9272	Reactive groups: 0

Topological Properties
Globularity: 0.00325383	Sterimol/B1: 2.36548	Sterimol/B2: 2.38335	Sterimol/B3: 3.22894
Sterimol/B4: 7.04151	Sterimol/L: 16.8179

Surface and Volume Properties
Accessible surface: 568.137	Positive charged surface: 305.212	Negative charged surface: 262.925	Volume: 284.375
Hydrophobic surface: 435.966	Hydrophilic surface: 132.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00113862
ASINEX-ZINC00301097