MMsINC Database Search


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MMsINC code: MMs03076953

Type: Neutral
Formula: C₁₀H₁₈ClN₃O₇

SMILES:

ClCCN(N=O)C(=O)NCC1OC(OC)C(O)C(O)C1O

InChI:

InChI=1/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2564 kcal/mol

Physical Properties
Molecular Weight: 327.721 g/mol	logS: -0.51019	SlogP: -1.6278	Reactive groups: 1

Topological Properties
Globularity: 0.0686173	Sterimol/B1: 2.23246	Sterimol/B2: 2.46795	Sterimol/B3: 4.04014
Sterimol/B4: 7.43827	Sterimol/L: 16.0904

Surface and Volume Properties
Accessible surface: 534.764	Positive charged surface: 336.135	Negative charged surface: 198.629	Volume: 264.375
Hydrophobic surface: 287.518	Hydrophilic surface: 247.246

Pharmacophoric Properties
Hydrogen bond donors: 4	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.