MMsINC Database Search


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MMsINC code: MMs02224355

Type: Neutral
Formula: C₁₃H₁₄N₅+

SMILES:

[nH+]1c2ncnc(N(CC)c3ccccc3)c2[nH]c1

InChI:

InChI=1/C13H13N5/c1-2-18(10-6-4-3-5-7-10)13-11-12(15-8-14-11)16-9-17-13/h3-9H,2H2,1H3,(H,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7006 kcal/mol

Physical Properties
Molecular Weight: 240.29 g/mol	logS: -3.83729	SlogP: 1.93	Reactive groups: 0

Topological Properties
Globularity: 0.153359	Sterimol/B1: 2.52389	Sterimol/B2: 3.05518	Sterimol/B3: 4.24621
Sterimol/B4: 8.56723	Sterimol/L: 11.593

Surface and Volume Properties
Accessible surface: 458.061	Positive charged surface: 342.039	Negative charged surface: 116.023	Volume: 235.75
Hydrophobic surface: 284.998	Hydrophilic surface: 173.063

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

MMs02224356
NCID-ZINC01562378