MMsINC Database Search


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

MMsINC code: MMs00226981

Type: Ionized
Formula: C₁₀H₉N₂O₂-

SMILES:

O=C([O-])Cc1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C10H10N2O2/c1-6-2-3-7-8(4-6)12-9(11-7)5-10(13)14/h2-4H,5H2,1H3,(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)=17.0731 kcal/mol

Physical Properties
Molecular Weight: 189.194 g/mol	logS: -2.40164	SlogP: 0.16369	Reactive groups: 0

Topological Properties
Globularity: 0.0202105	Sterimol/B1: 2.59204	Sterimol/B2: 2.69325	Sterimol/B3: 2.8134
Sterimol/B4: 5.39231	Sterimol/L: 13.0183

Surface and Volume Properties
Accessible surface: 380.204	Positive charged surface: 206.355	Negative charged surface: 173.849	Volume: 175.875
Hydrophobic surface: 258.763	Hydrophilic surface: 121.441

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00226980
ASINEX-ZINC00974695