MMsINC Database Search


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MMsINC code: MMs02737789

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c(CCC)c(C)c(-c2ccccc2)c(C#N)c1N

InChI:

InChI=1/C16H17N3/c1-3-7-14-11(2)15(12-8-5-4-6-9-12)13(10-17)16(18)19-14/h4-6,8-9H,3,7H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0308 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.12704	SlogP: 3.46337	Reactive groups: 0

Topological Properties
Globularity: 0.0850598	Sterimol/B1: 2.73483	Sterimol/B2: 3.09035	Sterimol/B3: 3.38594
Sterimol/B4: 7.22602	Sterimol/L: 13.8785

Surface and Volume Properties
Accessible surface: 492.637	Positive charged surface: 309.93	Negative charged surface: 181.625	Volume: 263
Hydrophobic surface: 336.79	Hydrophilic surface: 155.847

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.