MMsINC Database Search


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MMsINC code: MMs00571858

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O1C(C)(C(O)(NC1=O)C)c1cccnc1

InChI:

InChI=1/C10H12N2O3/c1-9(7-4-3-5-11-6-7)10(2,14)12-8(13)15-9/h3-6,14H,1-2H3,(H,12,13)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3736 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.00637	SlogP: 1.0566	Reactive groups: 0

Topological Properties
Globularity: 0.254485	Sterimol/B1: 2.36018	Sterimol/B2: 2.73981	Sterimol/B3: 5.59049
Sterimol/B4: 5.88928	Sterimol/L: 10.6149

Surface and Volume Properties
Accessible surface: 378.722	Positive charged surface: 243.772	Negative charged surface: 134.95	Volume: 189.5
Hydrophobic surface: 210.399	Hydrophilic surface: 168.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.