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MMsINC code: MMs03804851

Type: Ionized
Formula: C₁₂H₁₄N₃O₄-

SMILES:

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

InChI:

InChI=1/C12H15N3O4/c13-10(16)7-14-12(19)15-9(11(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.488 kcal/mol

Physical Properties
Molecular Weight: 264.261 g/mol	logS: -1.96855	SlogP: -1.86793	Reactive groups: 1

Topological Properties
Globularity: 0.146144	Sterimol/B1: 2.54863	Sterimol/B2: 3.48367	Sterimol/B3: 3.73925
Sterimol/B4: 9.02587	Sterimol/L: 12.4526

Surface and Volume Properties
Accessible surface: 489.933	Positive charged surface: 288.846	Negative charged surface: 201.087	Volume: 241.375
Hydrophobic surface: 238.547	Hydrophilic surface: 251.386

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03804850
PUBCHEM-ZINC06575200