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MMsINC code: MMs01904981

Type: Neutral
Formula: C₁₅H₁₈N₅+

SMILES:

[nH+]1ccccc1N1CCN(\N=C\c2ccncc2)CC1

InChI:

InChI=1/C15H17N5/c1-2-6-17-15(3-1)19-9-11-20(12-10-19)18-13-14-4-7-16-8-5-14/h1-8,13H,9-12H2/p+1/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4063 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -0.89981	SlogP: 1.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0465368	Sterimol/B1: 2.46918	Sterimol/B2: 2.9782	Sterimol/B3: 3.91502
Sterimol/B4: 4.96413	Sterimol/L: 17.6541

Surface and Volume Properties
Accessible surface: 535.865	Positive charged surface: 428.038	Negative charged surface: 107.827	Volume: 274.25
Hydrophobic surface: 450.57	Hydrophilic surface: 85.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01904982
IBS-ZINC04888910