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MMsINC code: MMs03782330

Type: Neutral
Formula: C₁₁H₁₆ClN₃O₅

SMILES:

ClCCC1=CN(C2OC(CO)C(O)C2)C(=O)N=C1NO

InChI:

InChI=1/C11H16ClN3O5/c12-2-1-6-4-15(11(18)13-10(6)14-19)9-3-7(17)8(5-16)20-9/h4,7-9,16-17,19H,1-3,5H2,(H,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)=63.567 kcal/mol

Physical Properties
Molecular Weight: 305.718 g/mol	logS: -0.9369	SlogP: -0.2197	Reactive groups: 1

Topological Properties
Globularity: 0.134625	Sterimol/B1: 3.31883	Sterimol/B2: 3.75181	Sterimol/B3: 4.79888
Sterimol/B4: 5.92144	Sterimol/L: 14.5151

Surface and Volume Properties
Accessible surface: 507.825	Positive charged surface: 311.595	Negative charged surface: 196.23	Volume: 254.375
Hydrophobic surface: 206.291	Hydrophilic surface: 301.534

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.