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MMsINC code: MMs02614454

Type: Neutral
Formula: C₁₆H₁₉N₆+

SMILES:

[nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1ccncc1)C

InChI:

InChI=1/C16H18N6/c1-13-20-15(14-3-6-17-7-4-14)11-16(21-13)19-5-2-9-22-10-8-18-12-22/h3-4,6-8,10-12H,2,5,9H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5951 kcal/mol

Physical Properties
Molecular Weight: 295.37 g/mol	logS: -1.99474	SlogP: 2.23122	Reactive groups: 0

Topological Properties
Globularity: 0.0352388	Sterimol/B1: 2.14214	Sterimol/B2: 2.9596	Sterimol/B3: 3.92094
Sterimol/B4: 9.42551	Sterimol/L: 18.0066

Surface and Volume Properties
Accessible surface: 596.773	Positive charged surface: 487.336	Negative charged surface: 104.561	Volume: 298.625
Hydrophobic surface: 409.49	Hydrophilic surface: 187.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02614455
PEAKDALE-ZINC01738576