MMsINC Database Search


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

MMsINC code: MMs02258136

Type: Neutral
Formula: C₈H₉N₅

SMILES:

n1c(N)c2cc(N)ccc2nc1N

InChI:

InChI=1/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.69467 kcal/mol

Physical Properties
Molecular Weight: 175.195 g/mol	logS: -2.21006	SlogP: 0.3764	Reactive groups: 0

Topological Properties
Globularity: 1.3874e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09836	Sterimol/B3: 2.95789
Sterimol/B4: 6.14144	Sterimol/L: 11.5911

Surface and Volume Properties
Accessible surface: 352.444	Positive charged surface: 241.12	Negative charged surface: 105.789	Volume: 162.375
Hydrophobic surface: 109.961	Hydrophilic surface: 242.483

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.