MMsINC Database Search


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MMsINC code: MMs01227415

Type: Neutral
Formula: C₉H₁₁N₄+

SMILES:

[nH+]1c(cn(N)c1N)-c1ccccc1

InChI:

InChI=1/C9H10N4/c10-9-12-8(6-13(9)11)7-4-2-1-3-5-7/h1-6H,11H2,(H2,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6997 kcal/mol

Physical Properties
Molecular Weight: 175.215 g/mol	logS: -2.66244	SlogP: 0.2652	Reactive groups: 0

Topological Properties
Globularity: 0.0250559	Sterimol/B1: 2.44424	Sterimol/B2: 2.54643	Sterimol/B3: 3.6457
Sterimol/B4: 3.74854	Sterimol/L: 12.2179

Surface and Volume Properties
Accessible surface: 380.651	Positive charged surface: 273.78	Negative charged surface: 106.871	Volume: 174.375
Hydrophobic surface: 200.496	Hydrophilic surface: 180.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs01227416
ENAMINE-ZINC00240649