MMsINC Database Search


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MMsINC code: MMs00310917

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H17N3O2/c1-12-4-6-15-16(8-12)22-19(21-15)14(11-20)9-13-5-7-17(23-2)18(10-13)24-3/h4-10H,1-3H3,(H,21,22)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7299 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.84532	SlogP: 3.9527	Reactive groups: 0

Topological Properties
Globularity: 0.0239863	Sterimol/B1: 2.42029	Sterimol/B2: 4.06479	Sterimol/B3: 4.32159
Sterimol/B4: 5.98988	Sterimol/L: 18.7291

Surface and Volume Properties
Accessible surface: 594.956	Positive charged surface: 395.149	Negative charged surface: 199.806	Volume: 313.625
Hydrophobic surface: 488.599	Hydrophilic surface: 106.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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.