MMsINC Database Search


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MMsINC code: MMs00118844

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

o1c2c(nc1/C(=C/Nc1cc(ccc1C)C)/C#N)cccc2

InChI:

InChI=1/C18H15N3O/c1-12-7-8-13(2)16(9-12)20-11-14(10-19)18-21-15-5-3-4-6-17(15)22-18/h3-9,11,20H,1-2H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9507 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.70499	SlogP: 4.42122	Reactive groups: 0

Topological Properties
Globularity: 0.00502229	Sterimol/B1: 1.969	Sterimol/B2: 2.51214	Sterimol/B3: 2.51409
Sterimol/B4: 9.28367	Sterimol/L: 16.6027

Surface and Volume Properties
Accessible surface: 563.029	Positive charged surface: 302.144	Negative charged surface: 260.885	Volume: 290.125
Hydrophobic surface: 453.124	Hydrophilic surface: 109.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.