MMsINC Database Search


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MMsINC code: MMs00084423

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O(c1ccc(cc1)C(OC)=O)c1nc(cc(n1)N)C

InChI:

InChI=1/C13H13N3O3/c1-8-7-11(14)16-13(15-8)19-10-5-3-9(4-6-10)12(17)18-2/h3-7H,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7418 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -3.39945	SlogP: 1.94612	Reactive groups: 0

Topological Properties
Globularity: 0.057525	Sterimol/B1: 2.75364	Sterimol/B2: 2.89719	Sterimol/B3: 4.02736
Sterimol/B4: 5.54784	Sterimol/L: 16.2586

Surface and Volume Properties
Accessible surface: 502.046	Positive charged surface: 343.467	Negative charged surface: 158.579	Volume: 240.875
Hydrophobic surface: 359.458	Hydrophilic surface: 142.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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.