MMsINC Database Search


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

MMsINC code: MMs01828941

Type: Neutral
Formula: C₁₇H₁₈BrN₅O₂

SMILES:

Brc1cc2c3ncnc(N4CCN(CC4)C(OCC)=O)c3[nH]c2cc1

InChI:

InChI=1/C17H18BrN5O2/c1-2-25-17(24)23-7-5-22(6-8-23)16-15-14(19-10-20-16)12-9-11(18)3-4-13(12)21-15/h3-4,9-10,21H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8057 kcal/mol

Physical Properties
Molecular Weight: 404.268 g/mol	logS: -4.34163	SlogP: 3.1521	Reactive groups: 0

Topological Properties
Globularity: 0.0452356	Sterimol/B1: 2.31323	Sterimol/B2: 2.5398	Sterimol/B3: 4.68133
Sterimol/B4: 7.87343	Sterimol/L: 18.9886

Surface and Volume Properties
Accessible surface: 614.29	Positive charged surface: 387.297	Negative charged surface: 221.413	Volume: 333.5
Hydrophobic surface: 468.904	Hydrophilic surface: 145.386

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.