MMsINC Database Search


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MMsINC code: MMs01577286

Type: Neutral
Formula: C₁₈H₁₂N₂O₃

SMILES:

o1c2c(nc1/C(=C/c1ccc(cc1)C(OC)=O)/C#N)cccc2

InChI:

InChI=1/C18H12N2O3/c1-22-18(21)13-8-6-12(7-9-13)10-14(11-19)17-20-15-4-2-3-5-16(15)23-17/h2-10H,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.769 kcal/mol

Physical Properties
Molecular Weight: 304.305 g/mol	logS: -4.86268	SlogP: 3.67858	Reactive groups: 0

Topological Properties
Globularity: 0.00912853	Sterimol/B1: 2.69672	Sterimol/B2: 2.74656	Sterimol/B3: 3.67282
Sterimol/B4: 5.08721	Sterimol/L: 19.2546

Surface and Volume Properties
Accessible surface: 562.103	Positive charged surface: 328.103	Negative charged surface: 234	Volume: 284.375
Hydrophobic surface: 422.887	Hydrophilic surface: 139.216

Pharmacophoric Properties
Hydrogen bond donors: 0	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.