MMsINC Database Search


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

MMsINC code: MMs00647977

Type: Neutral
Formula: C₁₇H₁₆BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccc(OC(C)C)cc2)cc1

InChI:

InChI=1/C17H16BrN3O/c1-11(2)22-14-6-4-13(5-7-14)21-17-15-9-12(18)3-8-16(15)19-10-20-17/h3-11H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9166 kcal/mol

Physical Properties
Molecular Weight: 358.239 g/mol	logS: -5.86119	SlogP: 4.9231	Reactive groups: 0

Topological Properties
Globularity: 0.0250112	Sterimol/B1: 2.19353	Sterimol/B2: 3.66239	Sterimol/B3: 4.60885
Sterimol/B4: 4.97447	Sterimol/L: 17.0739

Surface and Volume Properties
Accessible surface: 575.9	Positive charged surface: 309.839	Negative charged surface: 260.774	Volume: 306.25
Hydrophobic surface: 452.78	Hydrophilic surface: 123.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.