MMsINC Database Search


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MMsINC code: MMs02182991

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O=C(NC(C(C)C)(C(=O)N)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O4/c1-8(2)13(3,12(14)18)15-11(17)9-4-6-10(7-5-9)16(19)20/h4-8H,1-3H3,(H2,14,18)(H,15,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.364 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -3.65776	SlogP: 1.2246	Reactive groups: 0

Topological Properties
Globularity: 0.110603	Sterimol/B1: 2.75186	Sterimol/B2: 3.96813	Sterimol/B3: 4.22775
Sterimol/B4: 5.98794	Sterimol/L: 14.5881

Surface and Volume Properties
Accessible surface: 486.517	Positive charged surface: 249.64	Negative charged surface: 236.877	Volume: 252.75
Hydrophobic surface: 257.477	Hydrophilic surface: 229.04

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.