MMsINC Database Search


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

MMsINC code: MMs03469444

Type: Neutral
Formula: C₁₁H₈Cl₂N₄

SMILES:

Clc1cc2-c3c(nc(nc3N)N)Cc2cc1Cl

InChI:

InChI=1/C11H8Cl2N4/c12-6-1-4-2-8-9(5(4)3-7(6)13)10(14)17-11(15)16-8/h1,3H,2H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6244 kcal/mol

Physical Properties
Molecular Weight: 267.119 g/mol	logS: -4.84781	SlogP: 2.51897	Reactive groups: 0

Topological Properties
Globularity: 0.00802397	Sterimol/B1: 2.37817	Sterimol/B2: 2.37895	Sterimol/B3: 2.72102
Sterimol/B4: 6.01374	Sterimol/L: 13.8841

Surface and Volume Properties
Accessible surface: 433.566	Positive charged surface: 216.446	Negative charged surface: 205.871	Volume: 217
Hydrophobic surface: 261.2	Hydrophilic surface: 172.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.