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MMsINC code: MMs00446812

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C1NC(C(C(O)=O)=C(N1)C)c1ccccc1

InChI:

InChI=1/C12H12N2O3/c1-7-9(11(15)16)10(14-12(17)13-7)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.785 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.10523	SlogP: 1.4946	Reactive groups: 0

Topological Properties
Globularity: 0.199582	Sterimol/B1: 2.86076	Sterimol/B2: 3.83395	Sterimol/B3: 4.4772
Sterimol/B4: 5.9446	Sterimol/L: 11.7581

Surface and Volume Properties
Accessible surface: 415.571	Positive charged surface: 248.806	Negative charged surface: 166.765	Volume: 210.375
Hydrophobic surface: 252.423	Hydrophilic surface: 163.148

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00446813
AURORAFEINCHEMIE-ZINC00407596