MMsINC Database Search


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MMsINC code: MMs02199938

Type: Ionized
Formula: C₁₄H₁₂N₂O₃

SMILES:

O=C([O-])c1ccccc1NC(=O)C[n+]1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7704 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.22264	SlogP: 0.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0619948	Sterimol/B1: 3.63025	Sterimol/B2: 3.63066	Sterimol/B3: 4.0363
Sterimol/B4: 5.35481	Sterimol/L: 14.9969

Surface and Volume Properties
Accessible surface: 476.844	Positive charged surface: 272.009	Negative charged surface: 204.835	Volume: 240.625
Hydrophobic surface: 339.952	Hydrophilic surface: 136.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 1
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:

MMs02199937
NANOSIN-ZINC01920169