MMsINC Database Search


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MMsINC code: MMs03476434

Type: Ionized
Formula: C₁₆H₂₀N₅+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2c3c([nH]c12)cccc3C)C

InChI:

InChI=1/C16H19N5/c1-11-4-3-5-12-13(11)14-15(19-12)16(18-10-17-14)21-8-6-20(2)7-9-21/h3-5,10,19H,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9697 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -3.12805	SlogP: 0.75422	Reactive groups: 0

Topological Properties
Globularity: 0.0389764	Sterimol/B1: 3.11544	Sterimol/B2: 3.7542	Sterimol/B3: 4.41998
Sterimol/B4: 6.12324	Sterimol/L: 15.541

Surface and Volume Properties
Accessible surface: 519.998	Positive charged surface: 408.416	Negative charged surface: 106.832	Volume: 284.125
Hydrophobic surface: 400.332	Hydrophilic surface: 119.666

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

search links for this molecule:

Parent related molecule:

MMs03476433
PUBCHEM-ZINC05981860