MMsINC Database Search


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MMsINC code: MMs03233389

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[n+]1(ccc(cc1)C)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H14N3/c1-11-6-8-17(9-7-11)10-14-15-12-4-2-3-5-13(12)16-14/h2-9H,10H2,1H3,(H,15,16)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8264 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -2.4897	SlogP: 2.47352	Reactive groups: 0

Topological Properties
Globularity: 0.10253	Sterimol/B1: 2.73804	Sterimol/B2: 2.9191	Sterimol/B3: 4.6529
Sterimol/B4: 5.40525	Sterimol/L: 14.6083

Surface and Volume Properties
Accessible surface: 467.484	Positive charged surface: 316.487	Negative charged surface: 150.997	Volume: 230.25
Hydrophobic surface: 391.286	Hydrophilic surface: 76.198

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