MMsINC Database Search


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MMsINC code: MMs03698541

Type: Neutral
Formula: C₂₂H₁₅N₃O

SMILES:

O(c1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C22H15N3O/c23-15-17(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-19(13-11-16)26-18-6-2-1-3-7-18/h1-14H,(H,24,25)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.258 kcal/mol

Physical Properties
Molecular Weight: 337.382 g/mol	logS: -6.05335	SlogP: 5.41938	Reactive groups: 0

Topological Properties
Globularity: 0.0821817	Sterimol/B1: 2.70957	Sterimol/B2: 4.86101	Sterimol/B3: 5.19437
Sterimol/B4: 6.71076	Sterimol/L: 15.6672

Surface and Volume Properties
Accessible surface: 576.909	Positive charged surface: 313.899	Negative charged surface: 263.01	Volume: 329.875
Hydrophobic surface: 479.351	Hydrophilic surface: 97.558

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.