MMsINC Database Search


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

MMsINC code: MMs02828405

Type: Neutral
Formula: C₁₅H₂₂Cl₂N₆O₃

SMILES:

ClCCCNc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)NCCCCl

InChI:

InChI=1/C15H22Cl2N6O3/c1-21-12-11(13(25)22(2)15(21)26)23(9-10(24)18-7-3-5-16)14(20-12)19-8-4-6-17/h3-9H2,1-2H3,(H,18,24)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.5901 kcal/mol

Physical Properties
Molecular Weight: 405.286 g/mol	logS: -3.1932	SlogP: 1.5772	Reactive groups: 1

Topological Properties
Globularity: 0.0710929	Sterimol/B1: 2.56826	Sterimol/B2: 4.51791	Sterimol/B3: 5.79942
Sterimol/B4: 10.5192	Sterimol/L: 17.3579

Surface and Volume Properties
Accessible surface: 688.329	Positive charged surface: 465.305	Negative charged surface: 223.024	Volume: 355.125
Hydrophobic surface: 403.545	Hydrophilic surface: 284.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.