MMsINC Database Search


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MMsINC code: MMs02542950

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O(C)c1cc2nc([nH]c2cc1)C(O)C

InChI:

InChI=1/C10H12N2O2/c1-6(13)10-11-8-4-3-7(14-2)5-9(8)12-10/h3-6,13H,1-2H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.77 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.78501	SlogP: 1.7203	Reactive groups: 0

Topological Properties
Globularity: 0.0411196	Sterimol/B1: 2.47168	Sterimol/B2: 3.05847	Sterimol/B3: 4.13636
Sterimol/B4: 4.82807	Sterimol/L: 13.8014

Surface and Volume Properties
Accessible surface: 404.766	Positive charged surface: 285.71	Negative charged surface: 119.056	Volume: 184.625
Hydrophobic surface: 281.074	Hydrophilic surface: 123.692

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.