MMsINC Database Search


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MMsINC code: MMs02746898

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

O1N=CC=CC(NC(=O)c2cc(O)ccc2)=C1

InChI:

InChI=1/C12H10N2O3/c15-11-5-1-3-9(7-11)12(16)14-10-4-2-6-13-17-8-10/h1-8,15H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4474 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.33041	SlogP: 1.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0295369	Sterimol/B1: 2.55663	Sterimol/B2: 2.97878	Sterimol/B3: 3.06461
Sterimol/B4: 5.33581	Sterimol/L: 13.5252

Surface and Volume Properties
Accessible surface: 430.145	Positive charged surface: 235.021	Negative charged surface: 195.124	Volume: 210.625
Hydrophobic surface: 296.927	Hydrophilic surface: 133.218

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.