MMsINC Database Search


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MMsINC code: MMs01726431

Type: Neutral
Formula: C₉H₁₆ClN₃O₇

SMILES:

ClCCN(N=O)C(=O)NC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7984 kcal/mol

Physical Properties
Molecular Weight: 313.694 g/mol	logS: -0.16501	SlogP: -2.2819	Reactive groups: 1

Topological Properties
Globularity: 0.0935918	Sterimol/B1: 2.41689	Sterimol/B2: 4.43601	Sterimol/B3: 4.60133
Sterimol/B4: 4.63819	Sterimol/L: 14.1948

Surface and Volume Properties
Accessible surface: 499.2	Positive charged surface: 295.281	Negative charged surface: 203.919	Volume: 244.375
Hydrophobic surface: 229.209	Hydrophilic surface: 269.991

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.