MMsINC Database Search


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MMsINC code: MMs00256671

Type: Neutral
Formula: C₁₃H₁₉N₄+

SMILES:

[NH+](CCCNc1ncnc2c1cccc2)(C)C

InChI:

InChI=1/C13H18N4/c1-17(2)9-5-8-14-13-11-6-3-4-7-12(11)15-10-16-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1295 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -2.31741	SlogP: 0.5763	Reactive groups: 0

Topological Properties
Globularity: 0.0302458	Sterimol/B1: 2.30442	Sterimol/B2: 3.45204	Sterimol/B3: 4.14548
Sterimol/B4: 6.39722	Sterimol/L: 15.7809

Surface and Volume Properties
Accessible surface: 495.039	Positive charged surface: 392.632	Negative charged surface: 97.0369	Volume: 246
Hydrophobic surface: 355.874	Hydrophilic surface: 139.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs00256672
ASINEX-ZINC01771415