MMsINC Database Search


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MMsINC code: MMs01231692

Type: Ionized
Formula: C₁₅H₁₁N₂O₄-

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12N2O4/c18-12-7-5-10(6-8-12)14(19)17-16-9-11-3-1-2-4-13(11)15(20)21/h1-9,18H,(H,17,19)(H,20,21)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0604 kcal/mol

Physical Properties
Molecular Weight: 283.263 g/mol	logS: -3.40605	SlogP: 0.5196	Reactive groups: 0

Topological Properties
Globularity: 0.00928729	Sterimol/B1: 2.46366	Sterimol/B2: 2.52993	Sterimol/B3: 2.98654
Sterimol/B4: 6.67232	Sterimol/L: 17.0535

Surface and Volume Properties
Accessible surface: 514.995	Positive charged surface: 255.434	Negative charged surface: 259.561	Volume: 257.25
Hydrophobic surface: 307.568	Hydrophilic surface: 207.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01231691
ENAMINE-ZINC00497035