MMsINC Database Search


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MMsINC code: MMs03079854

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

OC1C(NC(CO)C1O)c1ccc(N)cc1

InChI:

InChI=1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3768 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -0.38748	SlogP: -0.9087	Reactive groups: 0

Topological Properties
Globularity: 0.149551	Sterimol/B1: 2.25079	Sterimol/B2: 3.2382	Sterimol/B3: 4.83935
Sterimol/B4: 4.98148	Sterimol/L: 12.9856

Surface and Volume Properties
Accessible surface: 431.373	Positive charged surface: 326.329	Negative charged surface: 105.043	Volume: 212.625
Hydrophobic surface: 236.683	Hydrophilic surface: 194.69

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.