MMsINC Database Search


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MMsINC code: MMs00458632

Type: Ionized
Formula: C₂₁H₁₅N₂O₃-

SMILES:

O=C(NN=C(c1ccccc1)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H16N2O3/c24-20(17-13-7-8-14-18(17)21(25)26)23-22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2647 kcal/mol

Physical Properties
Molecular Weight: 343.362 g/mol	logS: -5.8347	SlogP: 2.2325	Reactive groups: 0

Topological Properties
Globularity: 0.069663	Sterimol/B1: 2.55921	Sterimol/B2: 3.51514	Sterimol/B3: 4.45807
Sterimol/B4: 9.15085	Sterimol/L: 16.484

Surface and Volume Properties
Accessible surface: 585.849	Positive charged surface: 307.747	Negative charged surface: 278.102	Volume: 329.125
Hydrophobic surface: 487.007	Hydrophilic surface: 98.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00458631
AURORAFEINCHEMIE-ZINC03956893