MMsINC Database Search


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MMsINC code: MMs00293128

Type: Neutral
Formula: C₁₀H₁₄N₅+

SMILES:

[nH+]1c2ncnc(N3CCCCC3)c2[nH]c1

InChI:

InChI=1/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0345 kcal/mol

Physical Properties
Molecular Weight: 204.257 g/mol	logS: -2.44037	SlogP: 0.7623	Reactive groups: 0

Topological Properties
Globularity: 0.0873136	Sterimol/B1: 2.48783	Sterimol/B2: 2.96796	Sterimol/B3: 3.80207
Sterimol/B4: 6.87498	Sterimol/L: 11.4689

Surface and Volume Properties
Accessible surface: 402.5	Positive charged surface: 350.549	Negative charged surface: 51.9515	Volume: 199.75
Hydrophobic surface: 229.168	Hydrophilic surface: 173.332

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

MMs00293129
ASINEX-ZINC03901185