MMsINC Database Search


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MMsINC code: MMs02138184

Type: Ionized
Formula: C₁₃H₈NO₃-

SMILES:

O=C(c1cccnc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H9NO3/c15-12(9-5-2-1-3-6-9)10-7-4-8-14-11(10)13(16)17/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.245 kcal/mol

Physical Properties
Molecular Weight: 226.211 g/mol	logS: -2.58232	SlogP: 0.6761	Reactive groups: 0

Topological Properties
Globularity: 0.150305	Sterimol/B1: 2.68856	Sterimol/B2: 3.86729	Sterimol/B3: 4.71243
Sterimol/B4: 5.08007	Sterimol/L: 12.3442

Surface and Volume Properties
Accessible surface: 410.901	Positive charged surface: 204.577	Negative charged surface: 206.324	Volume: 208.625
Hydrophobic surface: 296.112	Hydrophilic surface: 114.789

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02138183
MAYBRIDGE-ZINC00135598