MMsINC Database Search


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MMsINC code: MMs00294918

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

Oc1ccccc1C1NC(Cc2[nH]cnc12)C(O)=O

InChI:

InChI=1/C13H13N3O3/c17-10-4-2-1-3-7(10)11-12-8(14-6-15-12)5-9(16-11)13(18)19/h1-4,6,9,11,16-17H,5H2,(H,14,15)(H,18,19)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2333 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -1.6211	SlogP: 0.89907	Reactive groups: 0

Topological Properties
Globularity: 0.156412	Sterimol/B1: 2.31952	Sterimol/B2: 3.03313	Sterimol/B3: 5.36482
Sterimol/B4: 7.36207	Sterimol/L: 12.7465

Surface and Volume Properties
Accessible surface: 460.732	Positive charged surface: 314.982	Negative charged surface: 145.75	Volume: 233
Hydrophobic surface: 278.323	Hydrophilic surface: 182.409

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.