MMsINC Database Search


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MMsINC code: MMs02458365

Type: Neutral
Formula: C₁₄H₁₈N₃+

SMILES:

[NH+](=C(\Nc1ccccc1C#N)/C=C)/C(C)(C)C

InChI:

InChI=1/C14H17N3/c1-5-13(17-14(2,3)4)16-12-9-7-6-8-11(12)10-15/h5-9H,1H2,2-4H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5227 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -3.48614	SlogP: 1.43378	Reactive groups: 0

Topological Properties
Globularity: 0.15209	Sterimol/B1: 2.38555	Sterimol/B2: 3.95966	Sterimol/B3: 4.90678
Sterimol/B4: 5.67946	Sterimol/L: 12.1923

Surface and Volume Properties
Accessible surface: 478.704	Positive charged surface: 287.384	Negative charged surface: 191.32	Volume: 249.5
Hydrophobic surface: 318.337	Hydrophilic surface: 160.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs02458366
NCID-ZINC05390444