MMsINC Database Search


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MMsINC code: MMs02442550

Type: Neutral
Formula: C₉H₁₆ClN₃O₇

SMILES:

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

InChI:

InChI=1/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-3-4(14)6(16)8(18)7(17)5(3)15/h3-8,14-18H,1-2H2,(H,11,19)/t3-,4-,5-,6+,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9339 kcal/mol

Physical Properties
Molecular Weight: 313.694 g/mol	logS: 0.0609	SlogP: -2.8951	Reactive groups: 1

Topological Properties
Globularity: 0.190831	Sterimol/B1: 4.01302	Sterimol/B2: 4.68413	Sterimol/B3: 4.71508
Sterimol/B4: 4.99133	Sterimol/L: 11.9802

Surface and Volume Properties
Accessible surface: 487.067	Positive charged surface: 277.326	Negative charged surface: 209.741	Volume: 243.875
Hydrophobic surface: 199.928	Hydrophilic surface: 287.139

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.