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MMsINC code: MMs03641409

Type: Ionized
Formula: C₁₃H₁₆N₃O₅-

SMILES:

O=C([O-])C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)CC(C)C

InChI:

InChI=1/C13H17N3O5/c1-8(2)7-11(12(17)18)15-13(19)14-9-3-5-10(6-4-9)16(20)21/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,14,15,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.888 kcal/mol

Physical Properties
Molecular Weight: 294.287 g/mol	logS: -4.03413	SlogP: 0.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0757249	Sterimol/B1: 2.43336	Sterimol/B2: 2.6447	Sterimol/B3: 4.77696
Sterimol/B4: 7.09642	Sterimol/L: 15.3344

Surface and Volume Properties
Accessible surface: 524.797	Positive charged surface: 266.993	Negative charged surface: 257.804	Volume: 266.125
Hydrophobic surface: 280.15	Hydrophilic surface: 244.647

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:

MMs03641408
PUBCHEM-ZINC06255957