MMsINC Database Search


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MMsINC code: MMs02101404

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C(C)C)c1nc(nc(-c2ccccc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C20H17N3O/c1-14(2)24-20-17(13-21)18(15-9-5-3-6-10-15)22-19(23-20)16-11-7-4-8-12-16/h3-12,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5228 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -6.73557	SlogP: 4.46948	Reactive groups: 0

Topological Properties
Globularity: 0.0519495	Sterimol/B1: 2.43104	Sterimol/B2: 2.5052	Sterimol/B3: 4.27694
Sterimol/B4: 10.6	Sterimol/L: 14.2666

Surface and Volume Properties
Accessible surface: 586.141	Positive charged surface: 324.88	Negative charged surface: 251.876	Volume: 318.75
Hydrophobic surface: 458.661	Hydrophilic surface: 127.48

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.