MMsINC Database Search


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MMsINC code: MMs00484303

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

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

InChI:

InChI=1/C12H16N2O3/c1-13-8-11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3098 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -1.61571	SlogP: -1.31683	Reactive groups: 0

Topological Properties
Globularity: 0.143367	Sterimol/B1: 3.20087	Sterimol/B2: 3.88139	Sterimol/B3: 4.29411
Sterimol/B4: 6.91888	Sterimol/L: 12.1341

Surface and Volume Properties
Accessible surface: 460.5	Positive charged surface: 296.469	Negative charged surface: 164.032	Volume: 229.875
Hydrophobic surface: 324.02	Hydrophilic surface: 136.48

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

MMs00484302
BACHEM-ZINC02566276