MMsINC Database Search


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MMsINC code: MMs03932605

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

Oc1ccc(cc1)-c1nc(C(OCC)=O)c([n+]([O-])c1)N

InChI:

InChI=1/C13H13N3O4/c1-2-20-13(18)11-12(14)16(19)7-10(15-11)8-3-5-9(17)6-4-8/h3-7,17H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.985 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.12912	SlogP: 0.8465	Reactive groups: 0

Topological Properties
Globularity: 0.0103666	Sterimol/B1: 1.969	Sterimol/B2: 2.41258	Sterimol/B3: 2.49951
Sterimol/B4: 9.27603	Sterimol/L: 13.8895

Surface and Volume Properties
Accessible surface: 499.805	Positive charged surface: 296.394	Negative charged surface: 197.454	Volume: 246.75
Hydrophobic surface: 289.642	Hydrophilic surface: 210.163

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.