MMsINC Database Search


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MMsINC code: MMs02500135

Type: Neutral
Formula: C₁₂H₂₀ClN₃O₈

SMILES:

ClCCN(N=O)C(=O)NC1C(OC(=O)C)C(O)C(OC1OC)CO

InChI:

InChI=1/C12H20ClN3O8/c1-6(18)23-10-8(14-12(20)16(15-21)4-3-13)11(22-2)24-7(5-17)9(10)19/h7-11,17,19H,3-5H2,1-2H3,(H,14,20)/t7-,8+,9+,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8235 kcal/mol

Physical Properties
Molecular Weight: 369.758 g/mol	logS: -1.12826	SlogP: -1.057	Reactive groups: 1

Topological Properties
Globularity: 0.234143	Sterimol/B1: 2.48216	Sterimol/B2: 3.37028	Sterimol/B3: 5.17348
Sterimol/B4: 10.1443	Sterimol/L: 15.2138

Surface and Volume Properties
Accessible surface: 594.846	Positive charged surface: 378.022	Negative charged surface: 216.824	Volume: 305.125
Hydrophobic surface: 380.944	Hydrophilic surface: 213.902

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.