MMsINC Database Search


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MMsINC code: MMs01810330

Type: Neutral
Formula: C₁₃H₁₈N₅+

SMILES:

[NH+]1(CNc2nc(nn2C1)C)CCc1ccccc1

InChI:

InChI=1/C13H17N5/c1-11-15-13-14-9-17(10-18(13)16-11)8-7-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.71002 kcal/mol

Physical Properties
Molecular Weight: 244.322 g/mol	logS: -1.53059	SlogP: 0.32099	Reactive groups: 0

Topological Properties
Globularity: 0.044102	Sterimol/B1: 3.00508	Sterimol/B2: 3.20217	Sterimol/B3: 3.2924
Sterimol/B4: 4.68673	Sterimol/L: 16.8716

Surface and Volume Properties
Accessible surface: 496.684	Positive charged surface: 343.935	Negative charged surface: 152.75	Volume: 248.75
Hydrophobic surface: 379.451	Hydrophilic surface: 117.233

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

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Ions/Tautomers related molecules

MMs01810331
IBS-ZINC02230971