MMsINC Database Search


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MMsINC code: MMs01550702

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H17N3O2/c1-3-24-17-9-8-13(11-18(17)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)=97.7289 kcal/mol

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

Topological Properties
Globularity: 0.0170247	Sterimol/B1: 2.53382	Sterimol/B2: 3.10623	Sterimol/B3: 3.5386
Sterimol/B4: 7.32243	Sterimol/L: 18.8377

Surface and Volume Properties
Accessible surface: 603.012	Positive charged surface: 386.586	Negative charged surface: 216.426	Volume: 311.5
Hydrophobic surface: 475.873	Hydrophilic surface: 127.139

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.