MMsINC Database Search


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

MMsINC code: MMs02276251

Type: Ionized
Formula: C₉H₇N₂O₂-

SMILES:

O=C([O-])c1c2c([nH]c1)cc(N)cc2

InChI:

InChI=1/C9H8N2O2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,10H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1488 kcal/mol

Physical Properties
Molecular Weight: 175.167 g/mol	logS: -1.62551	SlogP: 0.1136	Reactive groups: 0

Topological Properties
Globularity: 1.40143e-08	Sterimol/B1: 2.09733	Sterimol/B2: 2.09733	Sterimol/B3: 2.84604
Sterimol/B4: 5.48256	Sterimol/L: 11.6058

Surface and Volume Properties
Accessible surface: 347.782	Positive charged surface: 178.606	Negative charged surface: 163.042	Volume: 158.875
Hydrophobic surface: 143.044	Hydrophilic surface: 204.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs02276250
NCID-ZINC01631245