MMsINC Database Search


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MMsINC code: MMs02334004

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H14N2O3/c21-14-9-8-13(17(22)10-14)11-19-20-18(23)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,21-22H,(H,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.879 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.69213	SlogP: 3.0149	Reactive groups: 0

Topological Properties
Globularity: 0.0020157	Sterimol/B1: 2.20033	Sterimol/B2: 2.23683	Sterimol/B3: 3.1386
Sterimol/B4: 6.92703	Sterimol/L: 17.7757

Surface and Volume Properties
Accessible surface: 553.634	Positive charged surface: 312.854	Negative charged surface: 229.709	Volume: 287.5
Hydrophobic surface: 405.523	Hydrophilic surface: 148.111

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.