MMsINC Database Search


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MMsINC code: MMs02710250

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

O(CC(OC)=O)c1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C19H14N2O3/c1-23-19(22)13-24-18-8-4-14(5-9-18)10-17(12-21)16-6-2-15(11-20)3-7-16/h2-10H,13H2,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.188 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -4.8286	SlogP: 3.17427	Reactive groups: 1

Topological Properties
Globularity: 0.0154931	Sterimol/B1: 2.76688	Sterimol/B2: 2.93273	Sterimol/B3: 3.69553
Sterimol/B4: 5.40751	Sterimol/L: 21.4315

Surface and Volume Properties
Accessible surface: 601.722	Positive charged surface: 343.82	Negative charged surface: 257.902	Volume: 307.75
Hydrophobic surface: 413.389	Hydrophilic surface: 188.333

Pharmacophoric Properties
Hydrogen bond donors: 0	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.