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MMsINC code: MMs03133755

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C11H16N2O5/c1-6-4-13(11(16)12-10(6)17-2)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0627 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.62328	SlogP: -0.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0500291	Sterimol/B1: 2.05732	Sterimol/B2: 2.82755	Sterimol/B3: 3.4837
Sterimol/B4: 6.8033	Sterimol/L: 14.1264

Surface and Volume Properties
Accessible surface: 476.845	Positive charged surface: 356.161	Negative charged surface: 120.684	Volume: 228.625
Hydrophobic surface: 312.342	Hydrophilic surface: 164.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.