MMsINC Database Search


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MMsINC code: MMs00812985

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

Oc1ccc(O)cc1/C(=N\NC(=O)C)/C

InChI:

InChI=1/C10H12N2O3/c1-6(11-12-7(2)13)9-5-8(14)3-4-10(9)15/h3-5,14-15H,1-2H3,(H,12,13)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6071 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.35987	SlogP: 0.9579	Reactive groups: 0

Topological Properties
Globularity: 0.016137	Sterimol/B1: 1.97035	Sterimol/B2: 2.14351	Sterimol/B3: 2.60343
Sterimol/B4: 6.35528	Sterimol/L: 13.3415

Surface and Volume Properties
Accessible surface: 416.854	Positive charged surface: 256.562	Negative charged surface: 160.293	Volume: 194.875
Hydrophobic surface: 268.634	Hydrophilic surface: 148.22

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: no related molecules available.