MMsINC Database Search


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

MMsINC code: MMs03842189

Type: Neutral
Formula: C₂₁H₁₆BrN₃O

SMILES:

Brc1cc(cc(\C=N\c2cc(ccc2)-c2[nH]c3c(n2)cccc3)c1O)C

InChI:

InChI=1/C21H16BrN3O/c1-13-9-15(20(26)17(22)10-13)12-23-16-6-4-5-14(11-16)21-24-18-7-2-3-8-19(18)25-21/h2-12,26H,1H3,(H,24,25)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3844 kcal/mol

Physical Properties
Molecular Weight: 406.283 g/mol	logS: -7.61734	SlogP: 5.75702	Reactive groups: 0

Topological Properties
Globularity: 0.0252168	Sterimol/B1: 2.39051	Sterimol/B2: 5.4374	Sterimol/B3: 5.67469
Sterimol/B4: 5.75304	Sterimol/L: 19.5511

Surface and Volume Properties
Accessible surface: 639.247	Positive charged surface: 329.862	Negative charged surface: 309.385	Volume: 350.625
Hydrophobic surface: 565.148	Hydrophilic surface: 74.099

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.