MMsINC Database Search


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MMsINC code: MMs03588656

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C19H17N3O3/c1-24-18-11-13(6-7-17(18)25-9-8-23)10-14(12-20)19-21-15-4-2-3-5-16(15)22-19/h2-7,10-11,23H,8-9H2,1H3,(H,21,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.541 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.16886	SlogP: 3.00678	Reactive groups: 0

Topological Properties
Globularity: 0.124952	Sterimol/B1: 2.11031	Sterimol/B2: 2.79351	Sterimol/B3: 5.3736
Sterimol/B4: 8.63063	Sterimol/L: 14.7464

Surface and Volume Properties
Accessible surface: 591.349	Positive charged surface: 395.744	Negative charged surface: 195.606	Volume: 317.5
Hydrophobic surface: 428.857	Hydrophilic surface: 162.492

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.