MMsINC Database Search


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MMsINC code: MMs00287561

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C(NCCC(=O)[O-])c1ccncc1

InChI:

InChI=1/C9H10N2O3/c12-8(13)3-6-11-9(14)7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H,11,14)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.78442 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -0.41108	SlogP: -1.0486	Reactive groups: 0

Topological Properties
Globularity: 0.0483257	Sterimol/B1: 2.55513	Sterimol/B2: 2.85857	Sterimol/B3: 3.29751
Sterimol/B4: 5.21832	Sterimol/L: 13.1385

Surface and Volume Properties
Accessible surface: 388.329	Positive charged surface: 241.073	Negative charged surface: 147.256	Volume: 177
Hydrophobic surface: 226.751	Hydrophilic surface: 161.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00287560
ASINEX-ZINC03164525