MMsINC Database Search


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MMsINC code: MMs02613153

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(c1ccccc1C(OC)=O)c1nc(nc(c1)C)C

InChI:

InChI=1/C14H14N2O3/c1-9-8-13(16-10(2)15-9)19-12-7-5-4-6-11(12)14(17)18-3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1567 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -3.06912	SlogP: 2.67234	Reactive groups: 0

Topological Properties
Globularity: 0.245954	Sterimol/B1: 2.90815	Sterimol/B2: 5.37981	Sterimol/B3: 5.63764
Sterimol/B4: 5.77357	Sterimol/L: 12.9831

Surface and Volume Properties
Accessible surface: 504.779	Positive charged surface: 343.846	Negative charged surface: 160.933	Volume: 248.375
Hydrophobic surface: 460.303	Hydrophilic surface: 44.476

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

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.