MMsINC Database Search


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MMsINC code: MMs01074507

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)N\N=C\c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H14N2O3/c21-15-7-8-16(17(22)10-15)18(23)20-19-11-12-5-6-13-3-1-2-4-14(13)9-12/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)=102.724 kcal/mol

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

Topological Properties
Globularity: 0.00148957	Sterimol/B1: 2.14071	Sterimol/B2: 2.21542	Sterimol/B3: 4.04055
Sterimol/B4: 4.37283	Sterimol/L: 19.2949

Surface and Volume Properties
Accessible surface: 564.611	Positive charged surface: 311.784	Negative charged surface: 241.755	Volume: 288.75
Hydrophobic surface: 402.27	Hydrophilic surface: 162.341

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.