MMsINC Database Search


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MMsINC code: MMs03781565

Type: Neutral
Formula: C₁₁H₁₆N₂O₄

SMILES:

O=C1NC(=O)N(C=C1C)C1CC(CO)C1CO

InChI:

InChI=1/C11H16N2O4/c1-6-3-13(11(17)12-10(6)16)9-2-7(4-14)8(9)5-15/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7079 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -0.4222	SlogP: -0.5687	Reactive groups: 0

Topological Properties
Globularity: 0.200933	Sterimol/B1: 2.182	Sterimol/B2: 4.09676	Sterimol/B3: 4.4105
Sterimol/B4: 6.77526	Sterimol/L: 12.4039

Surface and Volume Properties
Accessible surface: 434.185	Positive charged surface: 224.453	Negative charged surface: 125.221	Volume: 217.5
Hydrophobic surface: 225.501	Hydrophilic surface: 208.684

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.