MMsINC Database Search


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MMsINC code: MMs00102487

Type: Ionized
Formula: C₁₀H₉N₂O₃-

SMILES:

O=C1Nc2c(NC1CC(=O)[O-])cccc2

InChI:

InChI=1/C10H10N2O3/c13-9(14)5-8-10(15)12-7-4-2-1-3-6(7)11-8/h1-4,8,11H,5H2,(H,12,15)(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3084 kcal/mol

Physical Properties
Molecular Weight: 205.193 g/mol	logS: -1.67048	SlogP: -0.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0314824	Sterimol/B1: 2.70483	Sterimol/B2: 2.9262	Sterimol/B3: 3.01413
Sterimol/B4: 5.92079	Sterimol/L: 12.5774

Surface and Volume Properties
Accessible surface: 380.485	Positive charged surface: 202.871	Negative charged surface: 177.615	Volume: 179.625
Hydrophobic surface: 220.024	Hydrophilic surface: 160.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00102486
ASINEX-ZINC00264007