MMsINC Database Search


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MMsINC code: MMs03077366

Type: Neutral
Formula: C₁₈H₁₂N₂O₃

SMILES:

Oc1c2nc(ccc2ccc1C#N)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C18H12N2O3/c19-10-13-4-3-12-5-7-14(20-17(12)18(13)23)6-1-11-2-8-15(21)16(22)9-11/h1-9,21-23H/b6-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5193 kcal/mol

Physical Properties
Molecular Weight: 304.305 g/mol	logS: -3.6387	SlogP: 3.39368	Reactive groups: 0

Topological Properties
Globularity: 0.00284651	Sterimol/B1: 2.097	Sterimol/B2: 2.36907	Sterimol/B3: 2.41649
Sterimol/B4: 7.87117	Sterimol/L: 16.8712

Surface and Volume Properties
Accessible surface: 549.919	Positive charged surface: 293.391	Negative charged surface: 250.992	Volume: 281.5
Hydrophobic surface: 317.17	Hydrophilic surface: 232.749

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.