MMsINC Database Search


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MMsINC code: MMs00617518

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c(N)c(C#N)c(cc1C(C)(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3861 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.85489	SlogP: 3.49998	Reactive groups: 0

Topological Properties
Globularity: 0.0995689	Sterimol/B1: 2.29655	Sterimol/B2: 2.7151	Sterimol/B3: 4.87228
Sterimol/B4: 7.04525	Sterimol/L: 13.5732

Surface and Volume Properties
Accessible surface: 494.139	Positive charged surface: 301.17	Negative charged surface: 189.099	Volume: 263.125
Hydrophobic surface: 314.5	Hydrophilic surface: 179.639

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

MMs00617519
CHEMBRIDGE-ZINC00446284