MMsINC Database Search


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MMsINC code: MMs00823841

Type: Ionized
Formula: C₁₅H₉NO₄-2

SMILES:

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

InChI:

InChI=1/C15H11NO4/c17-14(18)11-3-1-10(2-4-11)9-16-13-7-5-12(6-8-13)15(19)20/h1-9H,(H,17,18)(H,19,20)/p-2/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0638 kcal/mol

Physical Properties
Molecular Weight: 267.24 g/mol	logS: -3.76932	SlogP: 0.1642	Reactive groups: 0

Topological Properties
Globularity: 0.056356	Sterimol/B1: 2.45937	Sterimol/B2: 3.63179	Sterimol/B3: 3.64643
Sterimol/B4: 4.95001	Sterimol/L: 16.9695

Surface and Volume Properties
Accessible surface: 490.294	Positive charged surface: 211.444	Negative charged surface: 278.851	Volume: 242.875
Hydrophobic surface: 297.474	Hydrophilic surface: 192.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00823840
CHEMBRIDGE-ZINC04996201