MMsINC Database Search


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MMsINC code: MMs03782712

Type: Neutral
Formula: C₁₁H₁₅N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C2CCONC2=NC1=O

InChI:

InChI=1/C11H15N3O5/c15-5-8-7(16)3-9(19-8)14-4-6-1-2-18-13-10(6)12-11(14)17/h4,7-9,15-16H,1-3,5H2,(H,12,13,17)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7185 kcal/mol

Physical Properties
Molecular Weight: 269.257 g/mol	logS: -0.66564	SlogP: -0.9025	Reactive groups: 0

Topological Properties
Globularity: 0.104114	Sterimol/B1: 2.83221	Sterimol/B2: 3.32519	Sterimol/B3: 3.92328
Sterimol/B4: 4.65987	Sterimol/L: 14.025

Surface and Volume Properties
Accessible surface: 458.078	Positive charged surface: 331.682	Negative charged surface: 126.396	Volume: 228.25
Hydrophobic surface: 244.262	Hydrophilic surface: 213.816

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.