MMsINC Database Search


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MMsINC code: MMs00053097

Type: Ionized
Formula: C₁₅H₁₁N₂O₄-

SMILES:

O1c2cc(ccc2OC1)\C=N/c1ccc(cc1N)C(=O)[O-]

InChI:

InChI=1/C15H12N2O4/c16-11-6-10(15(18)19)2-3-12(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-7H,8,16H2,(H,18,19)/p-1/b17-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5362 kcal/mol

Physical Properties
Molecular Weight: 283.263 g/mol	logS: -3.21545	SlogP: 1.1116	Reactive groups: 0

Topological Properties
Globularity: 0.171987	Sterimol/B1: 2.59854	Sterimol/B2: 3.96884	Sterimol/B3: 4.84083
Sterimol/B4: 5.49205	Sterimol/L: 14.3754

Surface and Volume Properties
Accessible surface: 484.198	Positive charged surface: 287.162	Negative charged surface: 197.037	Volume: 253.875
Hydrophobic surface: 267.826	Hydrophilic surface: 216.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00053096
APOLLO-ZINC02543422