MMsINC Database Search


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

MMsINC code: MMs01530478

Type: Neutral
Formula: C₁₂H₁₁N₄+

SMILES:

[nH+]1c2c([nH]c1Nc1ncccc1)cccc2

InChI:

InChI=1/C12H10N4/c1-2-6-10-9(5-1)14-12(15-10)16-11-7-3-4-8-13-11/h1-8H,(H2,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.0492 kcal/mol

Physical Properties
Molecular Weight: 211.248 g/mol	logS: -3.05537	SlogP: 2.1206	Reactive groups: 0

Topological Properties
Globularity: 3.03015e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09828	Sterimol/B3: 2.77996
Sterimol/B4: 5.34417	Sterimol/L: 14.1703

Surface and Volume Properties
Accessible surface: 420.057	Positive charged surface: 281.715	Negative charged surface: 138.341	Volume: 208.5
Hydrophobic surface: 323.533	Hydrophilic surface: 96.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01530479
ENAMINE-ZINC04005321