MMsINC Database Search


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

MMsINC code: MMs02233004

Type: Neutral
Formula: C₈H₁₂N₃O+

SMILES:

O=C(NN)c1cc[n+](cc1)CC

InChI:

InChI=1/C8H11N3O/c1-2-11-5-3-7(4-6-11)8(12)10-9/h3-6,9,12H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3162 kcal/mol

Physical Properties
Molecular Weight: 166.204 g/mol	logS: -0.55562	SlogP: -0.1361	Reactive groups: 0

Topological Properties
Globularity: 0.0408654	Sterimol/B1: 2.0876	Sterimol/B2: 3.15798	Sterimol/B3: 3.45051
Sterimol/B4: 4.31524	Sterimol/L: 12.9997

Surface and Volume Properties
Accessible surface: 377.131	Positive charged surface: 267.676	Negative charged surface: 109.455	Volume: 165.625
Hydrophobic surface: 187.05	Hydrophilic surface: 190.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.