MMsINC Database Search


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

MMsINC code: MMs00255343

Type: Neutral
Formula: C₈H₇N₃O

SMILES:

O=C1NC=Nc2c1cc(N)cc2

InChI:

InChI=1/C8H7N3O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5193 kcal/mol

Physical Properties
Molecular Weight: 161.164 g/mol	logS: -1.80861	SlogP: 0.672	Reactive groups: 0

Topological Properties
Globularity: 1.51558e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09855	Sterimol/B3: 3.11745
Sterimol/B4: 5.46104	Sterimol/L: 10.673

Surface and Volume Properties
Accessible surface: 323.061	Positive charged surface: 214.984	Negative charged surface: 108.077	Volume: 146
Hydrophobic surface: 145.791	Hydrophilic surface: 177.27

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.