MMsINC Database Search


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

MMsINC code: MMs02862042

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

O=C(\C=C\NN)c1ccncc1

InChI:

InChI=1/C8H9N3O/c9-11-6-3-8(12)7-1-4-10-5-2-7/h1-6,11H,9H2/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.112 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -0.37551	SlogP: 0.2413	Reactive groups: 1

Topological Properties
Globularity: 0.0025477	Sterimol/B1: 2.14813	Sterimol/B2: 2.17831	Sterimol/B3: 2.6226
Sterimol/B4: 5.23964	Sterimol/L: 12.809

Surface and Volume Properties
Accessible surface: 360.192	Positive charged surface: 233.568	Negative charged surface: 126.625	Volume: 158.5
Hydrophobic surface: 210.848	Hydrophilic surface: 149.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.