MMsINC Database Search


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MMsINC code: MMs03630594

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

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

InChI:

InChI=1/C20H17N3O2/c1-3-10-25-18-9-8-14(12-19(18)24-2)11-15(13-21)20-22-16-6-4-5-7-17(16)23-20/h3-9,11-12H,1,10H2,2H3,(H,22,23)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.579 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.86763	SlogP: 4.20048	Reactive groups: 0

Topological Properties
Globularity: 0.1409	Sterimol/B1: 2.12857	Sterimol/B2: 2.24329	Sterimol/B3: 5.62759
Sterimol/B4: 9.0471	Sterimol/L: 14.6001

Surface and Volume Properties
Accessible surface: 596.452	Positive charged surface: 365.163	Negative charged surface: 231.289	Volume: 325.125
Hydrophobic surface: 425.366	Hydrophilic surface: 171.086

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.