MMsINC Database Search


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MMsINC code: MMs03004831

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C1/C(/c2c(n(nc2)-c2ccccc2)CC1(C)C)=C/C#N

InChI:

InChI=1/C17H15N3O/c1-17(2)10-15-14(13(8-9-18)16(17)21)11-19-20(15)12-6-4-3-5-7-12/h3-8,11H,10H2,1-2H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2365 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.35873	SlogP: 2.93065	Reactive groups: 1

Topological Properties
Globularity: 0.0997688	Sterimol/B1: 2.11257	Sterimol/B2: 3.00341	Sterimol/B3: 3.79783
Sterimol/B4: 7.92454	Sterimol/L: 15.2984

Surface and Volume Properties
Accessible surface: 500.335	Positive charged surface: 280.946	Negative charged surface: 219.389	Volume: 272.875
Hydrophobic surface: 353.472	Hydrophilic surface: 146.863

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.