MMsINC Database Search


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

MMsINC code: MMs01802130

Type: Neutral
Formula: C₁₄H₁₆BrClN₄

SMILES:

Brc1cnc(Cl)nc1Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C14H16BrClN4/c1-3-20(4-2)11-7-5-10(6-8-11)18-13-12(15)9-17-14(16)19-13/h5-9H,3-4H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0691 kcal/mol

Physical Properties
Molecular Weight: 355.667 g/mol	logS: -5.22757	SlogP: 4.4823	Reactive groups: 1

Topological Properties
Globularity: 0.0394954	Sterimol/B1: 2.40068	Sterimol/B2: 2.9674	Sterimol/B3: 3.35556
Sterimol/B4: 7.21477	Sterimol/L: 14.9515

Surface and Volume Properties
Accessible surface: 547.138	Positive charged surface: 282.799	Negative charged surface: 264.339	Volume: 294.75
Hydrophobic surface: 446.645	Hydrophilic surface: 100.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.