MMsINC Database Search


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

MMsINC code: MMs01357862

Type: Ionized
Formula: C₁₀H₁₆N₃O+

SMILES:

O=C(NN)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C10H15N3O/c1-8(12-7-10(14)13-11)9-5-3-2-4-6-9/h2-6,8,12H,7,11H2,1H3,(H,13,14)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6756 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -1.68669	SlogP: -0.6036	Reactive groups: 0

Topological Properties
Globularity: 0.112286	Sterimol/B1: 2.01327	Sterimol/B2: 3.5686	Sterimol/B3: 3.85931
Sterimol/B4: 5.74615	Sterimol/L: 13.9453

Surface and Volume Properties
Accessible surface: 432.724	Positive charged surface: 285.027	Negative charged surface: 147.696	Volume: 203
Hydrophobic surface: 258.381	Hydrophilic surface: 174.343

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

search links for this molecule:

Parent related molecule:

MMs01357861
ENAMINE-ZINC03299719