MMsINC Database Search


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MMsINC code: MMs01119982

Type: Ionized
Formula: C₁₃H₁₁N₂O₃-

SMILES:

O=C(N\C(=C\c1c2c([nH]c1)cccc2)\C(=O)[O-])C

InChI:

InChI=1/C13H12N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-7,14H,1H3,(H,15,16)(H,17,18)/p-1/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5157 kcal/mol

Physical Properties
Molecular Weight: 243.242 g/mol	logS: -2.65593	SlogP: 0.3948	Reactive groups: 0

Topological Properties
Globularity: 0.080292	Sterimol/B1: 2.34873	Sterimol/B2: 2.42772	Sterimol/B3: 4.44415
Sterimol/B4: 6.61416	Sterimol/L: 13.5691

Surface and Volume Properties
Accessible surface: 464.548	Positive charged surface: 221.353	Negative charged surface: 238.167	Volume: 226
Hydrophobic surface: 297.22	Hydrophilic surface: 167.328

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

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Parent related molecule:

MMs01119981
CHEMSTAR-ZINC04579047