MMsINC Database Search


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MMsINC code: MMs03848250

Type: Neutral
Formula: C₁₄H₁₅N₄+

SMILES:

[n+]1([nH]c(cc1N)C)-c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C14H14N4/c1-9-7-14(18-13(15)8-10(2)17-18)16-12-6-4-3-5-11(9)12/h3-8H,1-2H3,(H2,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6123 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -3.23365	SlogP: 2.03864	Reactive groups: 0

Topological Properties
Globularity: 0.0229373	Sterimol/B1: 2.07441	Sterimol/B2: 2.29354	Sterimol/B3: 3.28379
Sterimol/B4: 7.47793	Sterimol/L: 14.5521

Surface and Volume Properties
Accessible surface: 465.551	Positive charged surface: 288.185	Negative charged surface: 172.056	Volume: 238
Hydrophobic surface: 362.923	Hydrophilic surface: 102.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.