MMsINC Database Search


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MMsINC code: MMs03781534

Type: Neutral
Formula: C₁₀H₁₆N₂O₅

SMILES:

O=C1NC(=O)N(C=C1C)C(OC(CO)CO)C

InChI:

InChI=1/C10H16N2O5/c1-6-3-12(10(16)11-9(6)15)7(2)17-8(4-13)5-14/h3,7-8,13-14H,4-5H2,1-2H3,(H,11,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7665 kcal/mol

Physical Properties
Molecular Weight: 244.247 g/mol	logS: -0.26951	SlogP: -0.8422	Reactive groups: 0

Topological Properties
Globularity: 0.154395	Sterimol/B1: 2.72318	Sterimol/B2: 3.95703	Sterimol/B3: 4.37083
Sterimol/B4: 5.02132	Sterimol/L: 12.7183

Surface and Volume Properties
Accessible surface: 447.651	Positive charged surface: 322.992	Negative charged surface: 124.659	Volume: 218.75
Hydrophobic surface: 246.097	Hydrophilic surface: 201.554

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.