MMsINC Database Search


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MMsINC code: MMs02260605

Type: Neutral
Formula: C₁₃H₁₄N₅+

SMILES:

[NH+]=1CCNC=1N\N=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C13H13N5/c1-2-4-12-11(3-1)10(5-6-14-12)9-17-18-13-15-7-8-16-13/h1-6,9H,7-8H2,(H2,15,16,18)/p+1/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1114 kcal/mol

Physical Properties
Molecular Weight: 240.29 g/mol	logS: -2.41923	SlogP: -0.8019	Reactive groups: 0

Topological Properties
Globularity: 0.02886	Sterimol/B1: 2.097	Sterimol/B2: 2.54004	Sterimol/B3: 3.73235
Sterimol/B4: 7.32787	Sterimol/L: 14.1131

Surface and Volume Properties
Accessible surface: 479.403	Positive charged surface: 363.557	Negative charged surface: 110.154	Volume: 236.875
Hydrophobic surface: 355.777	Hydrophilic surface: 123.626

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02260607
NCID-ZINC01609406