MMsINC Database Search


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

MMsINC code: MMs01726428

Type: Neutral
Formula: C₉H₁₆ClN₃O₇

SMILES:

ClCCN(N=O)C(=O)NC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5+,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0921 kcal/mol

Physical Properties
Molecular Weight: 313.694 g/mol	logS: -0.16501	SlogP: -2.2819	Reactive groups: 1

Topological Properties
Globularity: 0.261054	Sterimol/B1: 2.5706	Sterimol/B2: 4.66839	Sterimol/B3: 5.5579
Sterimol/B4: 5.56679	Sterimol/L: 12.0675

Surface and Volume Properties
Accessible surface: 487.085	Positive charged surface: 291.631	Negative charged surface: 195.455	Volume: 245.875
Hydrophobic surface: 227.538	Hydrophilic surface: 259.547

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.