MMsINC Database Search


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MMsINC code: MMs03492672

Type: Neutral
Formula: C₁₃H₁₆N₅+

SMILES:

[n+]1([nH]c(cc1N)C)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C13H15N5/c1-3-17-11-7-5-4-6-10(11)15-13(17)18-12(14)8-9(2)16-18/h4-8H,3H2,1-2H3,(H2,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7094 kcal/mol

Physical Properties
Molecular Weight: 242.306 g/mol	logS: -3.10259	SlogP: 1.81802	Reactive groups: 0

Topological Properties
Globularity: 0.0320226	Sterimol/B1: 2.086	Sterimol/B2: 2.47291	Sterimol/B3: 3.53609
Sterimol/B4: 7.74026	Sterimol/L: 14.0237

Surface and Volume Properties
Accessible surface: 463.351	Positive charged surface: 304.168	Negative charged surface: 159.183	Volume: 239.875
Hydrophobic surface: 348.731	Hydrophilic surface: 114.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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: no related molecules available.