MMsINC Database Search


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

MMsINC code: MMs02461827

Type: Neutral
Formula: C₁₂H₁₆ClN₃O₆

SMILES:

ClCC(=O)NCC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C12H16ClN3O6/c13-2-9(19)14-3-6-4-16(12(21)15-11(6)20)10-1-7(18)8(5-17)22-10/h4,7-8,10,17-18H,1-3,5H2,(H,14,19)(H,15,20,21)/t7-,8+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2571 kcal/mol

Physical Properties
Molecular Weight: 333.728 g/mol	logS: -1.2234	SlogP: -1.7547	Reactive groups: 1

Topological Properties
Globularity: 0.0620162	Sterimol/B1: 3.18853	Sterimol/B2: 3.45027	Sterimol/B3: 4.96749
Sterimol/B4: 6.13408	Sterimol/L: 16.0039

Surface and Volume Properties
Accessible surface: 549.307	Positive charged surface: 343.042	Negative charged surface: 206.265	Volume: 271.25
Hydrophobic surface: 214.519	Hydrophilic surface: 334.788

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

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.