MMsINC Database Search


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MMsINC code: MMs01299291

Type: Neutral
Formula: C₁₆H₁₆N₃+

SMILES:

[n+]1(ncn(c1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H16N3/c1-3-7-15(8-4-1)11-18-13-17-19(14-18)12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3829 kcal/mol

Physical Properties
Molecular Weight: 250.325 g/mol	logS: -3.28281	SlogP: 2.8	Reactive groups: 0

Topological Properties
Globularity: 0.151554	Sterimol/B1: 2.47987	Sterimol/B2: 3.58939	Sterimol/B3: 3.73205
Sterimol/B4: 6.02949	Sterimol/L: 13.0907

Surface and Volume Properties
Accessible surface: 505.478	Positive charged surface: 329.268	Negative charged surface: 176.209	Volume: 260.75
Hydrophobic surface: 443.751	Hydrophilic surface: 61.727

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: no related molecules available.