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MMsINC code: MMs03032237

Type: Ionized
Formula: C₁₃H₁₂N₃O₅-

SMILES:

O(C)c1c2[nH]c(cc2c2c(N(CC2)C(=O)N)c1O)C(=O)[O-]

InChI:

InChI=1/C13H13N3O5/c1-21-11-8-6(4-7(15-8)12(18)19)5-2-3-16(13(14)20)9(5)10(11)17/h4,15,17H,2-3H2,1H3,(H2,14,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5285 kcal/mol

Physical Properties
Molecular Weight: 290.255 g/mol	logS: -1.97316	SlogP: -0.31323	Reactive groups: 0

Topological Properties
Globularity: 0.0305428	Sterimol/B1: 2.19635	Sterimol/B2: 2.41556	Sterimol/B3: 3.07622
Sterimol/B4: 8.17857	Sterimol/L: 14.2501

Surface and Volume Properties
Accessible surface: 471.291	Positive charged surface: 297.771	Negative charged surface: 168.408	Volume: 242.25
Hydrophobic surface: 228.926	Hydrophilic surface: 242.365

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03032236
PUBCHEM-ZINC03643567