MMsINC Database Search


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

MMsINC code: MMs01725825

Type: Neutral
Formula: C₁₅H₁₀BrClN₄S

SMILES:

Brc1sc2-n3c(nnc3C)CN=C(c2c1)c1ccccc1Cl

InChI:

InChI=1/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1093 kcal/mol

Physical Properties
Molecular Weight: 393.696 g/mol	logS: -5.91629	SlogP: 4.67052	Reactive groups: 0

Topological Properties
Globularity: 0.200607	Sterimol/B1: 3.01969	Sterimol/B2: 5.36399	Sterimol/B3: 5.94499
Sterimol/B4: 6.01466	Sterimol/L: 13.6453

Surface and Volume Properties
Accessible surface: 528.193	Positive charged surface: 208.846	Negative charged surface: 319.347	Volume: 300.5
Hydrophobic surface: 454.553	Hydrophilic surface: 73.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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.