MMsINC Database Search


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

MMsINC code: MMs02464715

Type: Neutral
Formula: C₅H₅N₃O

SMILES:

O=NNc1ccncc1

InChI:

InChI=1/C5H5N3O/c9-8-7-5-1-3-6-4-2-5/h1-4H,(H,6,7,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3676 kcal/mol

Physical Properties
Molecular Weight: 123.115 g/mol	logS: -0.28097	SlogP: 1.1749	Reactive groups: 0

Topological Properties
Globularity: 2.89553e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 2.51633
Sterimol/B4: 5.0774	Sterimol/L: 9.70946

Surface and Volume Properties
Accessible surface: 281.471	Positive charged surface: 158.762	Negative charged surface: 122.709	Volume: 109.625
Hydrophobic surface: 239.977	Hydrophilic surface: 41.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.