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MMsINC code: MMs03075834

Type: Neutral
Formula: C₁₀H₁₈ClN₃O₆

SMILES:

ClCCN(N=O)C(=O)NC1CC(OC(CO)C1O)OC

InChI:

InChI=1/C10H18ClN3O6/c1-19-8-4-6(9(16)7(5-15)20-8)12-10(17)14(13-18)3-2-11/h6-9,15-16H,2-5H2,1H3,(H,12,17)/t6-,7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1968 kcal/mol

Physical Properties
Molecular Weight: 311.722 g/mol	logS: -0.9145	SlogP: -0.5986	Reactive groups: 1

Topological Properties
Globularity: 0.0661088	Sterimol/B1: 2.26181	Sterimol/B2: 2.52813	Sterimol/B3: 4.086
Sterimol/B4: 7.08711	Sterimol/L: 15.7735

Surface and Volume Properties
Accessible surface: 521.521	Positive charged surface: 330.208	Negative charged surface: 191.313	Volume: 256.75
Hydrophobic surface: 314.825	Hydrophilic surface: 206.696

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.