MMsINC Database Search


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

MMsINC code: MMs01771122

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₂

SMILES:

Brc1ccc(cc1)-c1cnc(nc1-c1ccc(OC)cc1O)N

InChI:

InChI=1/C17H14BrN3O2/c1-23-12-6-7-13(15(22)8-12)16-14(9-20-17(19)21-16)10-2-4-11(18)5-3-10/h2-9,22H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7639 kcal/mol

Physical Properties
Molecular Weight: 372.222 g/mol	logS: -6.21074	SlogP: 3.8695	Reactive groups: 0

Topological Properties
Globularity: 0.12423	Sterimol/B1: 2.52457	Sterimol/B2: 3.30647	Sterimol/B3: 4.4841
Sterimol/B4: 8.70723	Sterimol/L: 14.2321

Surface and Volume Properties
Accessible surface: 552.316	Positive charged surface: 327.429	Negative charged surface: 220.168	Volume: 305.125
Hydrophobic surface: 397.983	Hydrophilic surface: 154.333

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: no related molecules available.