MMsINC Database Search


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

MMsINC code: MMs02384085

Type: Neutral
Formula: C₅H₅N₃O₂

SMILES:

ON(N=O)c1ncccc1

InChI:

InChI=1/C5H5N3O2/c9-7-8(10)5-3-1-2-4-6-5/h1-4,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6774 kcal/mol

Physical Properties
Molecular Weight: 139.114 g/mol	logS: -0.39562	SlogP: 0.9586	Reactive groups: 0

Topological Properties
Globularity: 2.19279e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 2.41571
Sterimol/B4: 4.82646	Sterimol/L: 10.2773

Surface and Volume Properties
Accessible surface: 298.308	Positive charged surface: 146.477	Negative charged surface: 151.831	Volume: 118
Hydrophobic surface: 232.697	Hydrophilic surface: 65.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.