MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02357874

Type: Neutral
Formula: C₈H₁₃N₄+

SMILES:

[NH+](=C(\Nc1ccccc1)/NN)/C

InChI:

InChI=1/C8H12N4/c1-10-8(12-9)11-7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H2,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9243 kcal/mol

Physical Properties
Molecular Weight: 165.22 g/mol	logS: -1.58449	SlogP: -1.3718	Reactive groups: 0

Topological Properties
Globularity: 0.0385697	Sterimol/B1: 2.50585	Sterimol/B2: 2.55581	Sterimol/B3: 3.27933
Sterimol/B4: 4.67266	Sterimol/L: 12.2656

Surface and Volume Properties
Accessible surface: 385.515	Positive charged surface: 281.759	Negative charged surface: 103.756	Volume: 173.375
Hydrophobic surface: 258.403	Hydrophilic surface: 127.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02357875
NCID-ZINC01736282