MMsINC Database Search


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MMsINC code: MMs01920547

Type: Neutral
Formula: C₁₅H₂₀N₅+

SMILES:

[NH+](CCCNc1ncnc2c1[nH]c1c2cccc1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0757 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -2.57611	SlogP: 1.0576	Reactive groups: 0

Topological Properties
Globularity: 0.0183358	Sterimol/B1: 2.39423	Sterimol/B2: 3.05857	Sterimol/B3: 3.83841
Sterimol/B4: 7.08241	Sterimol/L: 17.9491

Surface and Volume Properties
Accessible surface: 541.127	Positive charged surface: 420.137	Negative charged surface: 115.935	Volume: 278.875
Hydrophobic surface: 379.643	Hydrophilic surface: 161.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01920548
IBS-ZINC05066012