MMsINC Database Search


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MMsINC code: MMs03260279

Type: Neutral
Formula: C₈H₁₄ClN₃O₆

SMILES:

ClCCN(N=O)C(=O)NC1C(O)C(O)C(O)C1O

InChI:

InChI=1/C8H14ClN3O6/c9-1-2-12(11-18)8(17)10-3-4(13)6(15)7(16)5(3)14/h3-7,13-16H,1-2H2,(H,10,17)/t3-,4-,5+,6-,7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7225 kcal/mol

Physical Properties
Molecular Weight: 283.668 g/mol	logS: -0.14164	SlogP: -2.256	Reactive groups: 1

Topological Properties
Globularity: 0.211404	Sterimol/B1: 3.46871	Sterimol/B2: 4.46081	Sterimol/B3: 4.75013
Sterimol/B4: 4.77105	Sterimol/L: 11.833

Surface and Volume Properties
Accessible surface: 457.915	Positive charged surface: 251.936	Negative charged surface: 205.978	Volume: 223.75
Hydrophobic surface: 191.041	Hydrophilic surface: 266.874

Pharmacophoric Properties
Hydrogen bond donors: 5	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.