MMsINC Database Search


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

MMsINC code: MMs01583232

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₅

SMILES:

Clc1cccc(Cl)c1C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C15H11Cl2N5/c16-8-4-3-5-9(17)12(8)13-20-14(18)21-15-19-10-6-1-2-7-11(10)22(13)15/h1-7,13H,(H3,18,19,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.137 kcal/mol

Physical Properties
Molecular Weight: 332.194 g/mol	logS: -5.81045	SlogP: 3.7257	Reactive groups: 0

Topological Properties
Globularity: 0.183919	Sterimol/B1: 3.46316	Sterimol/B2: 4.75682	Sterimol/B3: 5.1381
Sterimol/B4: 5.93988	Sterimol/L: 11.9142

Surface and Volume Properties
Accessible surface: 490.347	Positive charged surface: 242.343	Negative charged surface: 248.004	Volume: 274.125
Hydrophobic surface: 349.083	Hydrophilic surface: 141.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.