MMsINC Database Search


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

ALFAAESAR-ZINC01506736

MMsINC code: MMs00021247

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

O=C([O-])c1cc(NN)ccc1

InChI:

InChI=1/C7H8N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.314 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.145 g/mol	logS: -1.31554	SlogP: -0.6643	Reactive groups: 0

Topological Properties
Globularity: 0.0138376	Sterimol/B1: 2.12544	Sterimol/B2: 2.12965	Sterimol/B3: 2.56919
Sterimol/B4: 6.09785	Sterimol/L: 11.0834

Surface and Volume Properties
Accessible surface: 326.288	Positive charged surface: 179.619	Negative charged surface: 146.669	Volume: 138.5
Hydrophobic surface: 144.16	Hydrophilic surface: 182.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00021246
ALFAAESAR-ZINC01506736