MMsINC Database Search


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

MMsINC code: MMs02491925

Type: Neutral
Formula: C₁₅H₁₈Cl₂N₄O₆

SMILES:

ClCCN(CCCl)c1cc(C(=O)N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C15H18Cl2N4O6/c16-1-3-18(4-2-17)13-9-11(15(22)19-5-7-27-8-6-19)12(20(23)24)10-14(13)21(25)26/h9-10H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.336 kcal/mol

Physical Properties
Molecular Weight: 421.237 g/mol	logS: -4.75493	SlogP: 2.2594	Reactive groups: 1

Topological Properties
Globularity: 0.241831	Sterimol/B1: 4.98486	Sterimol/B2: 5.19462	Sterimol/B3: 5.72258
Sterimol/B4: 5.80437	Sterimol/L: 13.7637

Surface and Volume Properties
Accessible surface: 581.27	Positive charged surface: 276.75	Negative charged surface: 304.52	Volume: 338.75
Hydrophobic surface: 275.389	Hydrophilic surface: 305.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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.