MMsINC Database Search


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MMsINC code: MMs02496221

Type: Neutral
Formula: C₁₀H₁₈ClN₃O₆

SMILES:

ClCCN(N=O)C(=O)NC1CC(OC(CO)C1O)OC

InChI:

InChI=1/C10H18ClN3O6/c1-19-8-4-6(9(16)7(5-15)20-8)12-10(17)14(13-18)3-2-11/h6-9,15-16H,2-5H2,1H3,(H,12,17)/t6-,7+,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.121 kcal/mol

Physical Properties
Molecular Weight: 311.722 g/mol	logS: -0.9145	SlogP: -0.5986	Reactive groups: 1

Topological Properties
Globularity: 0.178877	Sterimol/B1: 2.00887	Sterimol/B2: 3.46267	Sterimol/B3: 4.78181
Sterimol/B4: 6.81887	Sterimol/L: 14.859

Surface and Volume Properties
Accessible surface: 505.769	Positive charged surface: 324.389	Negative charged surface: 181.38	Volume: 260
Hydrophobic surface: 308.819	Hydrophilic surface: 196.95

Pharmacophoric Properties
Hydrogen bond donors: 3	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.