MMsINC Database Search


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MMsINC code: MMs01979058

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

O1c2c(C=C(\C=C(\C#N)/c3nc(O)c4c(n3)cccc4)C1C)cccc2

InChI:

InChI=1/C21H15N3O2/c1-13-15(10-14-6-2-5-9-19(14)26-13)11-16(12-22)20-23-18-8-4-3-7-17(18)21(25)24-20/h2-11,13H,1H3,(H,23,24,25)/b16-11-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7561 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -5.59163	SlogP: 4.10688	Reactive groups: 0

Topological Properties
Globularity: 0.121579	Sterimol/B1: 2.51925	Sterimol/B2: 5.01124	Sterimol/B3: 5.92166
Sterimol/B4: 6.48334	Sterimol/L: 14.9477

Surface and Volume Properties
Accessible surface: 567.673	Positive charged surface: 328.651	Negative charged surface: 233.832	Volume: 324.875
Hydrophobic surface: 413.576	Hydrophilic surface: 154.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.