MMsINC Database Search


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

MMsINC code: MMs00103338

Type: Ionized
Formula: C₉H₅N₂O₃-

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C9H6N2O3/c12-8-6-4-2-1-3-5(6)7(9(13)14)10-11-8/h1-4H,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3606 kcal/mol

Physical Properties
Molecular Weight: 189.15 g/mol	logS: -2.44774	SlogP: -1.116	Reactive groups: 0

Topological Properties
Globularity: 0.0230192	Sterimol/B1: 2.68421	Sterimol/B2: 2.82275	Sterimol/B3: 2.83075
Sterimol/B4: 6.40171	Sterimol/L: 10.273

Surface and Volume Properties
Accessible surface: 342.935	Positive charged surface: 151.284	Negative charged surface: 191.651	Volume: 158.625
Hydrophobic surface: 150.268	Hydrophilic surface: 192.667

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

MMs00103337
ASINEX-ZINC00266969