MMsINC Database Search


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MMsINC code: MMs00844502

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C14H12N2O3/c15-11-5-1-9(2-6-11)13(17)16-12-7-3-10(4-8-12)14(18)19/h1-8H,15H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4661 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.3056	SlogP: 0.8846	Reactive groups: 0

Topological Properties
Globularity: 0.0152465	Sterimol/B1: 2.13618	Sterimol/B2: 2.46216	Sterimol/B3: 3.08376
Sterimol/B4: 5.00025	Sterimol/L: 16.5272

Surface and Volume Properties
Accessible surface: 472.412	Positive charged surface: 241.734	Negative charged surface: 230.677	Volume: 237.375
Hydrophobic surface: 281.841	Hydrophilic surface: 190.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00844501
CHEMDIV-ZINC00225984