MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01729272

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)Nc1ccccc1

InChI:

InChI=1/C14H12N2O3/c17-13(18)11-8-4-5-9-12(11)16-14(19)15-10-6-2-1-3-7-10/h1-9H,(H,17,18)(H2,15,16,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7833 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.4819	SlogP: 1.6941	Reactive groups: 0

Topological Properties
Globularity: 9.76019e-08	Sterimol/B1: 2.09782	Sterimol/B2: 2.09845	Sterimol/B3: 4.07618
Sterimol/B4: 5.31121	Sterimol/L: 15.5448

Surface and Volume Properties
Accessible surface: 473.857	Positive charged surface: 234.411	Negative charged surface: 239.447	Volume: 239.375
Hydrophobic surface: 349.976	Hydrophilic surface: 123.881

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:

MMs01729271
IBS-ZINC00068783