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MMsINC code: MMs01977461

Type: Neutral
Formula: C₁₄H₁₄N₅+

SMILES:

[nH+]1c2ncnc(N3c4c(CC3C)cccc4)c2[nH]c1

InChI:

InChI=1/C14H13N5/c1-9-6-10-4-2-3-5-11(10)19(9)14-12-13(16-7-15-12)17-8-18-14/h2-5,7-9H,6H2,1H3,(H,15,16,17,18)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0875 kcal/mol

Physical Properties
Molecular Weight: 252.301 g/mol	logS: -4.02116	SlogP: 1.85467	Reactive groups: 0

Topological Properties
Globularity: 0.0540172	Sterimol/B1: 2.21903	Sterimol/B2: 2.57813	Sterimol/B3: 4.44773
Sterimol/B4: 7.55508	Sterimol/L: 13.6139

Surface and Volume Properties
Accessible surface: 459.322	Positive charged surface: 337.514	Negative charged surface: 121.807	Volume: 244.5
Hydrophobic surface: 290.154	Hydrophilic surface: 169.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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

MMs01977462
IFLAB-ZINC00213892