MMsINC Database Search


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MMsINC code: MMs00597854

Type: Neutral
Formula: C₁₆H₁₇N₄+

SMILES:

[n+]1(ncn(NCc2ccccc2)c1)Cc1ccccc1

InChI:

InChI=1/C16H17N4/c1-3-7-15(8-4-1)11-17-20-13-18-19(14-20)12-16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.553 kcal/mol

Physical Properties
Molecular Weight: 265.34 g/mol	logS: -2.9801	SlogP: 2.4954	Reactive groups: 0

Topological Properties
Globularity: 0.0577007	Sterimol/B1: 3.52535	Sterimol/B2: 3.54527	Sterimol/B3: 3.78797
Sterimol/B4: 4.46403	Sterimol/L: 17.1293

Surface and Volume Properties
Accessible surface: 538.478	Positive charged surface: 344.438	Negative charged surface: 194.039	Volume: 274.5
Hydrophobic surface: 454.671	Hydrophilic surface: 83.807

Pharmacophoric Properties
Hydrogen bond donors: 1	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.