MMsINC Database Search


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

MMsINC code: MMs01701093

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1ccc(N\C=C\2/C(=O)c3c(N(C)C/2=O)cccc3)cc1

InChI:

InChI=1/C17H13BrN2O2/c1-20-15-5-3-2-4-13(15)16(21)14(17(20)22)10-19-12-8-6-11(18)7-9-12/h2-10,19H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9085 kcal/mol

Physical Properties
Molecular Weight: 357.207 g/mol	logS: -4.89808	SlogP: 3.6042	Reactive groups: 1

Topological Properties
Globularity: 0.0213981	Sterimol/B1: 2.17422	Sterimol/B2: 2.92289	Sterimol/B3: 3.1299
Sterimol/B4: 7.29149	Sterimol/L: 17.5604

Surface and Volume Properties
Accessible surface: 549.203	Positive charged surface: 260.736	Negative charged surface: 288.467	Volume: 293.625
Hydrophobic surface: 477.203	Hydrophilic surface: 72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01701094
ENAMINE-ZINC06831297