MMsINC Database Search


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

MMsINC code: MMs03315647

Type: Neutral
Formula: C₉H₉N₃

SMILES:

N(CC(=N)C#N)c1ccccc1

InChI:

InChI=1/C9H9N3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,11-12H,7H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4169 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -2.09082	SlogP: 1.64185	Reactive groups: 1

Topological Properties
Globularity: 0.00973819	Sterimol/B1: 2.3738	Sterimol/B2: 2.37631	Sterimol/B3: 3.53046
Sterimol/B4: 4.15203	Sterimol/L: 12.9837

Surface and Volume Properties
Accessible surface: 370.423	Positive charged surface: 207.498	Negative charged surface: 162.926	Volume: 164.125
Hydrophobic surface: 219.787	Hydrophilic surface: 150.636

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