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MMsINC code: MMs02238548

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4845 kcal/mol

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

Topological Properties
Globularity: 0.144841	Sterimol/B1: 2.54466	Sterimol/B2: 3.49348	Sterimol/B3: 3.71862
Sterimol/B4: 9.02902	Sterimol/L: 12.493

Surface and Volume Properties
Accessible surface: 484.608	Positive charged surface: 288.185	Negative charged surface: 196.423	Volume: 240.875
Hydrophobic surface: 236.023	Hydrophilic surface: 248.585

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:

MMs02238547
NCID-ZINC01581100