MMsINC Database Search


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MMsINC code: MMs00771872

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)-c1ccccc1

InChI:

InChI=1/C21H15N3O/c1-14-7-9-18-19(11-14)24-21(23-18)16(13-22)12-17-8-10-20(25-17)15-5-3-2-4-6-15/h2-12H,1H3,(H,23,24)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5365 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -6.89131	SlogP: 5.1955	Reactive groups: 0

Topological Properties
Globularity: 0.00148707	Sterimol/B1: 2.10513	Sterimol/B2: 2.5123	Sterimol/B3: 3.59028
Sterimol/B4: 6.36609	Sterimol/L: 19.7241

Surface and Volume Properties
Accessible surface: 593.846	Positive charged surface: 319.452	Negative charged surface: 274.395	Volume: 321
Hydrophobic surface: 508.982	Hydrophilic surface: 84.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.