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MMsINC code: MMs02614412

Type: Neutral
Formula: C₁₆H₁₉N₆+

SMILES:

[nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1cccnc1)C

InChI:

InChI=1/C16H18N6/c1-13-20-15(14-4-2-5-17-11-14)10-16(21-13)19-6-3-8-22-9-7-18-12-22/h2,4-5,7,9-12H,3,6,8H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1424 kcal/mol

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

Topological Properties
Globularity: 0.0318981	Sterimol/B1: 2.18	Sterimol/B2: 3.1532	Sterimol/B3: 3.82116
Sterimol/B4: 9.26931	Sterimol/L: 18.024

Surface and Volume Properties
Accessible surface: 590.678	Positive charged surface: 475.488	Negative charged surface: 110.697	Volume: 299.875
Hydrophobic surface: 401.438	Hydrophilic surface: 189.24

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

MMs02614413
PEAKDALE-ZINC01738438