MMsINC Database Search


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MMsINC code: MMs00224578

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(CC)c1ccc(Nc2ncccc2C(O)=O)cc1

InChI:

InChI=1/C14H14N2O3/c1-2-19-11-7-5-10(6-8-11)16-13-12(14(17)18)4-3-9-15-13/h3-9H,2H2,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2151 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.40531	SlogP: 2.9221	Reactive groups: 0

Topological Properties
Globularity: 0.0117035	Sterimol/B1: 2.50091	Sterimol/B2: 2.64137	Sterimol/B3: 4.39442
Sterimol/B4: 4.93932	Sterimol/L: 15.5081

Surface and Volume Properties
Accessible surface: 488.983	Positive charged surface: 318.303	Negative charged surface: 170.68	Volume: 245.75
Hydrophobic surface: 352.743	Hydrophilic surface: 136.24

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00224579
ASINEX-ZINC00930768