MMsINC Database Search


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MMsINC code: MMs01636537

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(NC(=O)C)C(C)C

InChI:

InChI=1/C13H17N3O4/c1-8(2)12(14-9(3)17)13(18)15-10-5-4-6-11(7-10)16(19)20/h4-8,12H,1-3H3,(H,14,17)(H,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6931 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -3.28788	SlogP: 1.694	Reactive groups: 0

Topological Properties
Globularity: 0.11886	Sterimol/B1: 2.44672	Sterimol/B2: 3.48637	Sterimol/B3: 3.97672
Sterimol/B4: 6.7419	Sterimol/L: 15.4507

Surface and Volume Properties
Accessible surface: 507.27	Positive charged surface: 269.522	Negative charged surface: 237.748	Volume: 255.625
Hydrophobic surface: 319.171	Hydrophilic surface: 188.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.