MMsINC Database Search


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MMsINC code: MMs02442549

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)=100.853 kcal/mol

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

Topological Properties
Globularity: 0.365155	Sterimol/B1: 3.85336	Sterimol/B2: 4.63963	Sterimol/B3: 4.81104
Sterimol/B4: 5.10023	Sterimol/L: 10.9841

Surface and Volume Properties
Accessible surface: 462.05	Positive charged surface: 265.962	Negative charged surface: 196.088	Volume: 243.875
Hydrophobic surface: 193.367	Hydrophilic surface: 268.683

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.