MMsINC Database Search


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MMsINC code: MMs01685292

Type: Neutral
Formula: C₁₅H₂₀N₅+

SMILES:

[nH+]1ccccc1N1CCN(CC1)c1nc(cnc1C)C

InChI:

InChI=1/C15H19N5/c1-12-11-17-13(2)15(18-12)20-9-7-19(8-10-20)14-5-3-4-6-16-14/h3-6,11H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.106 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -0.63337	SlogP: 1.23414	Reactive groups: 0

Topological Properties
Globularity: 0.0781416	Sterimol/B1: 2.29773	Sterimol/B2: 3.02433	Sterimol/B3: 4.17017
Sterimol/B4: 6.89937	Sterimol/L: 16.0328

Surface and Volume Properties
Accessible surface: 525.124	Positive charged surface: 410.159	Negative charged surface: 114.965	Volume: 278.875
Hydrophobic surface: 438.388	Hydrophilic surface: 86.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01685293
ENAMINE-ZINC06607203