MMsINC Database Search


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MMsINC code: MMs00049585

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

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

InChI:

InChI=1/C10H12N2O3/c1-12(2)10(15)11-8-5-3-7(4-6-8)9(13)14/h3-6H,1-2H3,(H,11,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1218 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -1.55205	SlogP: 0.1436	Reactive groups: 0

Topological Properties
Globularity: 0.0146673	Sterimol/B1: 2.25784	Sterimol/B2: 2.6064	Sterimol/B3: 2.67482
Sterimol/B4: 4.74313	Sterimol/L: 13.7962

Surface and Volume Properties
Accessible surface: 414.467	Positive charged surface: 258.702	Negative charged surface: 155.765	Volume: 195.5
Hydrophobic surface: 286.303	Hydrophilic surface: 128.164

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00049584
APOLLO-ZINC01603168