MMsINC Database Search


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MMsINC code: MMs01384085

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O(Cc1ccccc1)C(=O)CNC(=O)C(NC(=O)N)C

InChI:

InChI=1/C13H17N3O4/c1-9(16-13(14)19)12(18)15-7-11(17)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,18)(H3,14,16,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8255 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.38617	SlogP: 0.1692	Reactive groups: 1

Topological Properties
Globularity: 0.0383472	Sterimol/B1: 2.02233	Sterimol/B2: 3.44886	Sterimol/B3: 3.47911
Sterimol/B4: 5.20007	Sterimol/L: 18.9659

Surface and Volume Properties
Accessible surface: 545.032	Positive charged surface: 346.781	Negative charged surface: 198.251	Volume: 261.5
Hydrophobic surface: 309.689	Hydrophilic surface: 235.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.