MMsINC Database Search


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MMsINC code: MMs00328418

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

o1nc(nc1CCC(O)=O)-c1cc(ccc1)C

InChI:

InChI=1/C12H12N2O3/c1-8-3-2-4-9(7-8)12-13-10(17-14-12)5-6-11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8865 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -3.57044	SlogP: 2.06219	Reactive groups: 0

Topological Properties
Globularity: 0.0323212	Sterimol/B1: 2.48095	Sterimol/B2: 2.78698	Sterimol/B3: 3.25318
Sterimol/B4: 5.70806	Sterimol/L: 15.8959

Surface and Volume Properties
Accessible surface: 462.03	Positive charged surface: 268.567	Negative charged surface: 193.463	Volume: 216.375
Hydrophobic surface: 316.819	Hydrophilic surface: 145.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00328419
ASINEX-ZINC04383814