MMsINC Database Search


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

NCID-ZINC01572296

MMsINC code: MMs02232086

Type: Tautomer
Formula: C₉H₁₀N₃+

SMILES:

[nH+]1c2cc(N)ccc2ccc1N

InChI:

InChI=1/C9H9N3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5H,10H2,(H2,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3879 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.2 g/mol	logS: -1.70205	SlogP: 0.8183	Reactive groups: 0

Topological Properties
Globularity: 1.17943e-08	Sterimol/B1: 2.09704	Sterimol/B2: 2.09748	Sterimol/B3: 2.57868
Sterimol/B4: 5.36737	Sterimol/L: 11.5445

Surface and Volume Properties
Accessible surface: 352.603	Positive charged surface: 237.21	Negative charged surface: 109.857	Volume: 160.25
Hydrophobic surface: 189.173	Hydrophilic surface: 163.43

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02232085
NCID-ZINC01572296