MMsINC Database Search


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MMsINC code: MMs00453120

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCC=C)Cc1ccccc1

InChI:

InChI=1/C13H16N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.47648 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -2.18622	SlogP: -0.16723	Reactive groups: 1

Topological Properties
Globularity: 0.134536	Sterimol/B1: 3.15408	Sterimol/B2: 3.92596	Sterimol/B3: 4.85299
Sterimol/B4: 6.6402	Sterimol/L: 12.4516

Surface and Volume Properties
Accessible surface: 488.971	Positive charged surface: 279.473	Negative charged surface: 209.498	Volume: 242.125
Hydrophobic surface: 297.347	Hydrophilic surface: 191.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00453119
AURORAFEINCHEMIE-ZINC02405258