MMsINC Database Search


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

MMsINC code: MMs02433408

Type: Neutral
Formula: C₁₁H₁₁Cl₂N₃O₄

SMILES:

Clc1c2c(ncnc2Cl)n(c1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C11H11Cl2N3O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2/t5-,7+,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7416 kcal/mol

Physical Properties
Molecular Weight: 320.132 g/mol	logS: -3.05314	SlogP: 0.4451	Reactive groups: 0

Topological Properties
Globularity: 0.116038	Sterimol/B1: 3.60341	Sterimol/B2: 3.72984	Sterimol/B3: 3.93885
Sterimol/B4: 5.61414	Sterimol/L: 13.7739

Surface and Volume Properties
Accessible surface: 484.424	Positive charged surface: 280.593	Negative charged surface: 198.818	Volume: 250.75
Hydrophobic surface: 275.587	Hydrophilic surface: 208.837

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.