MMsINC Database Search


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MMsINC code: MMs01081623

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C(N)c1ccc(NCC(=O)[O-])cc1

InChI:

InChI=1/C9H10N2O3/c10-9(14)6-1-3-7(4-2-6)11-5-8(12)13/h1-4,11H,5H2,(H2,10,14)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5868 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.68975	SlogP: -1.0527	Reactive groups: 0

Topological Properties
Globularity: 0.0142964	Sterimol/B1: 2.27739	Sterimol/B2: 2.46888	Sterimol/B3: 2.5069
Sterimol/B4: 4.85377	Sterimol/L: 13.6445

Surface and Volume Properties
Accessible surface: 383.885	Positive charged surface: 211.482	Negative charged surface: 172.402	Volume: 174.375
Hydrophobic surface: 171.937	Hydrophilic surface: 211.948

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

MMs01081622
CHEMSTAR-ZINC02565646