MMsINC Database Search


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

MMsINC code: MMs00004421

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=C(NN)c1ccc(N)cc1

InChI:

InChI=1/C7H9N3O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9437 kcal/mol

Physical Properties
Molecular Weight: 151.169 g/mol	logS: -1.33781	SlogP: -0.1277	Reactive groups: 0

Topological Properties
Globularity: 0.00337088	Sterimol/B1: 2.1064	Sterimol/B2: 2.15483	Sterimol/B3: 2.50444
Sterimol/B4: 5.13282	Sterimol/L: 11.7177

Surface and Volume Properties
Accessible surface: 334.126	Positive charged surface: 206.606	Negative charged surface: 127.52	Volume: 143.5
Hydrophobic surface: 144.91	Hydrophilic surface: 189.216

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.