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MMsINC code: MMs02461825

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0119 kcal/mol

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

Topological Properties
Globularity: 0.0759042	Sterimol/B1: 3.26237	Sterimol/B2: 3.5186	Sterimol/B3: 4.95732
Sterimol/B4: 6.08438	Sterimol/L: 15.3607

Surface and Volume Properties
Accessible surface: 546.082	Positive charged surface: 346.485	Negative charged surface: 199.597	Volume: 272.25
Hydrophobic surface: 217.445	Hydrophilic surface: 328.637

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

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Ions/Tautomers related molecules: no related molecules available.