MMsINC Database Search


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MMsINC code: MMs02350320

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

O=C1N(CC(=O)NCC(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C12H11N3O4/c13-9(16)5-14-10(17)6-15-11(18)7-3-1-2-4-8(7)12(15)19/h1-4H,5-6H2,(H2,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1094 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -2.38586	SlogP: -1.1159	Reactive groups: 0

Topological Properties
Globularity: 0.0635697	Sterimol/B1: 2.51192	Sterimol/B2: 3.3054	Sterimol/B3: 4.21557
Sterimol/B4: 4.69008	Sterimol/L: 15.9298

Surface and Volume Properties
Accessible surface: 469.926	Positive charged surface: 274.706	Negative charged surface: 195.22	Volume: 225.25
Hydrophobic surface: 231.597	Hydrophilic surface: 238.329

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.