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MMsINC code: MMs03537123

Type: Neutral
Formula: C₁₁H₁₆ClN₃O₄

SMILES:

ClCCC1=CN(C2OC(CO)C(O)C2)C(=O)N=C1N

InChI:

InChI=1/C11H16ClN3O4/c12-2-1-6-4-15(11(18)14-10(6)13)9-3-7(17)8(5-16)19-9/h4,7-9,16-17H,1-3,5H2,(H2,13,14,18)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9932 kcal/mol

Physical Properties
Molecular Weight: 289.719 g/mol	logS: -1.13351	SlogP: -0.2398	Reactive groups: 1

Topological Properties
Globularity: 0.136437	Sterimol/B1: 3.43497	Sterimol/B2: 3.44603	Sterimol/B3: 4.89286
Sterimol/B4: 4.97074	Sterimol/L: 14.6536

Surface and Volume Properties
Accessible surface: 488.874	Positive charged surface: 309.238	Negative charged surface: 179.636	Volume: 249
Hydrophobic surface: 206.291	Hydrophilic surface: 282.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.