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MMsINC code: MMs01734924

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O=C1N(Cc2c1cc(N)cc2)CC(O)=O

InChI:

InChI=1/C10H10N2O3/c11-7-2-1-6-4-12(5-9(13)14)10(15)8(6)3-7/h1-3H,4-5,11H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5764 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -1.26414	SlogP: 0.5756	Reactive groups: 0

Topological Properties
Globularity: 0.0567803	Sterimol/B1: 3.03182	Sterimol/B2: 3.16577	Sterimol/B3: 3.18703
Sterimol/B4: 4.954	Sterimol/L: 13.2184

Surface and Volume Properties
Accessible surface: 398.101	Positive charged surface: 255.734	Negative charged surface: 142.367	Volume: 185.5
Hydrophobic surface: 189.573	Hydrophilic surface: 208.528

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01734925
IBS-ZINC00337076