MMsINC Database Search


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MMsINC code: MMs00310916

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H17N3O3/c1-12-4-6-16-17(8-12)23-20(22-16)15(11-21)9-14-5-7-18(26-13(2)24)19(10-14)25-3/h4-10H,1-3H3,(H,22,23)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.62 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.14846	SlogP: 3.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0265932	Sterimol/B1: 2.74843	Sterimol/B2: 3.85082	Sterimol/B3: 4.19907
Sterimol/B4: 6.45893	Sterimol/L: 19.8164

Surface and Volume Properties
Accessible surface: 625.166	Positive charged surface: 379.71	Negative charged surface: 245.456	Volume: 329.125
Hydrophobic surface: 488.875	Hydrophilic surface: 136.291

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.