MMsINC Database Search


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

MMsINC code: MMs00074699

Type: Ionized
Formula: C₁₀H₉N₂O₃-

SMILES:

OC(CC(=O)[O-])c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.20045 kcal/mol

Physical Properties
Molecular Weight: 205.193 g/mol	logS: -1.54563	SlogP: -0.1682	Reactive groups: 0

Topological Properties
Globularity: 0.0349186	Sterimol/B1: 2.95335	Sterimol/B2: 3.04383	Sterimol/B3: 3.04594
Sterimol/B4: 4.98961	Sterimol/L: 12.4552

Surface and Volume Properties
Accessible surface: 385.729	Positive charged surface: 203.504	Negative charged surface: 182.225	Volume: 180.625
Hydrophobic surface: 234.284	Hydrophilic surface: 151.445

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00074698
ASINEX-ZINC00099551