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MMsINC code: MMs01226153

Type: Neutral
Formula: C₁₅H₁₅N₄+

SMILES:

[nH+]1c(cn(Nc2ccccc2)c1N)-c1ccccc1

InChI:

InChI=1/C15H14N4/c16-15-17-14(12-7-3-1-4-8-12)11-19(15)18-13-9-5-2-6-10-13/h1-11,18H,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8312 kcal/mol

Physical Properties
Molecular Weight: 251.313 g/mol	logS: -4.09767	SlogP: 2.4266	Reactive groups: 0

Topological Properties
Globularity: 0.0699273	Sterimol/B1: 3.46183	Sterimol/B2: 3.75639	Sterimol/B3: 3.88746
Sterimol/B4: 5.80235	Sterimol/L: 15.7047

Surface and Volume Properties
Accessible surface: 504.143	Positive charged surface: 322.046	Negative charged surface: 182.097	Volume: 254.625
Hydrophobic surface: 383.94	Hydrophilic surface: 120.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01226154
ENAMINE-ZINC00174373