MMsINC Database Search


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

MMsINC code: MMs00058857

Type: Neutral
Formula: C₉H₉N₃

SMILES:

[nH]1nc(cc1)-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3375 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.93698	SlogP: 1.6589	Reactive groups: 0

Topological Properties
Globularity: 0.000402623	Sterimol/B1: 2.097	Sterimol/B2: 2.19645	Sterimol/B3: 2.51688
Sterimol/B4: 5.59356	Sterimol/L: 11.6525

Surface and Volume Properties
Accessible surface: 350.111	Positive charged surface: 206.51	Negative charged surface: 143.601	Volume: 159.75
Hydrophobic surface: 197.433	Hydrophilic surface: 152.678

Pharmacophoric Properties
Hydrogen bond donors: 3	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.