MMsINC Database Search


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

MMsINC code: MMs00953983

Type: Neutral
Formula: C₂₁H₁₈BrN₃O

SMILES:

Brc1ccc(cc1)C1NC(CC(=N1)c1ccccc1O)c1cccnc1

InChI:

InChI=1/C21H18BrN3O/c22-16-9-7-14(8-10-16)21-24-18(15-4-3-11-23-13-15)12-19(25-21)17-5-1-2-6-20(17)26/h1-11,13,18,21,24,26H,12H2/t18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5818 kcal/mol

Physical Properties
Molecular Weight: 408.299 g/mol	logS: -4.46909	SlogP: 4.9632	Reactive groups: 0

Topological Properties
Globularity: 0.0780566	Sterimol/B1: 2.44396	Sterimol/B2: 2.7565	Sterimol/B3: 4.18258
Sterimol/B4: 12.8805	Sterimol/L: 14.4934

Surface and Volume Properties
Accessible surface: 616.438	Positive charged surface: 326.944	Negative charged surface: 289.493	Volume: 353.875
Hydrophobic surface: 558.775	Hydrophilic surface: 57.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.