MMsINC Database Search


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MMsINC code: MMs02164057

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)/C(=C\c1nc([nH]c1)-c1ccccc1)/C#N

InChI:

InChI=1/C19H15N3O/c1-23-18-9-7-14(8-10-18)16(12-20)11-17-13-21-19(22-17)15-5-3-2-4-6-15/h2-11,13H,1H3,(H,21,22)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5936 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.5123	SlogP: 4.14948	Reactive groups: 0

Topological Properties
Globularity: 0.0279169	Sterimol/B1: 2.44962	Sterimol/B2: 4.25493	Sterimol/B3: 4.51195
Sterimol/B4: 5.0131	Sterimol/L: 19.0934

Surface and Volume Properties
Accessible surface: 566.905	Positive charged surface: 338.315	Negative charged surface: 228.59	Volume: 300
Hydrophobic surface: 461.155	Hydrophilic surface: 105.75

Pharmacophoric Properties
Hydrogen bond donors: 2	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.