MMsINC Database Search


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MMsINC code: MMs00581418

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)CNc1nc(C)c(cc1C#N)C(OC)=O

InChI:

InChI=1/C17H17N3O3/c1-11-15(17(21)23-3)8-13(9-18)16(20-11)19-10-12-4-6-14(22-2)7-5-12/h4-8H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1539 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.09879	SlogP: 2.9354	Reactive groups: 0

Topological Properties
Globularity: 0.039403	Sterimol/B1: 2.23546	Sterimol/B2: 3.15988	Sterimol/B3: 4.23193
Sterimol/B4: 8.04529	Sterimol/L: 19.2796

Surface and Volume Properties
Accessible surface: 585.269	Positive charged surface: 415.055	Negative charged surface: 170.214	Volume: 299.875
Hydrophobic surface: 453.333	Hydrophilic surface: 131.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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.