MMsINC Database Search


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MMsINC code: MMs00118456

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

Oc1ccccc1C(=O)NNC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12N2O5/c18-12-8-4-3-7-11(12)14(20)17-16-13(19)9-5-1-2-6-10(9)15(21)22/h1-8,18H,(H,16,19)(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5263 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -3.4513	SlogP: -0.1695	Reactive groups: 0

Topological Properties
Globularity: 0.0358907	Sterimol/B1: 2.29599	Sterimol/B2: 2.60828	Sterimol/B3: 4.5471
Sterimol/B4: 5.64026	Sterimol/L: 16.6995

Surface and Volume Properties
Accessible surface: 513.249	Positive charged surface: 243.364	Negative charged surface: 269.885	Volume: 258.25
Hydrophobic surface: 326.466	Hydrophilic surface: 186.783

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00118455
ASINEX-ZINC00322007