MMsINC Database Search


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MMsINC code: MMs03600533

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC)c1cc(ccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H17N3O2/c1-3-24-18-11-13(8-9-17(18)23-2)10-14(12-20)19-21-15-6-4-5-7-16(15)22-19/h4-11H,3H2,1-2H3,(H,21,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.448 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.69861	SlogP: 4.03438	Reactive groups: 0

Topological Properties
Globularity: 0.149283	Sterimol/B1: 2.20858	Sterimol/B2: 5.86398	Sterimol/B3: 6.20023
Sterimol/B4: 6.66242	Sterimol/L: 15.087

Surface and Volume Properties
Accessible surface: 576.328	Positive charged surface: 374.879	Negative charged surface: 201.45	Volume: 313.875
Hydrophobic surface: 441.536	Hydrophilic surface: 134.792

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.