MMsINC Database Search


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MMsINC code: MMs00808483

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O(CC)C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O4/c1-2-20-13(17)15-9-7-14(8-10-15)11-3-5-12(6-4-11)16(18)19/h3-6H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.324 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.72197	SlogP: 1.8733	Reactive groups: 0

Topological Properties
Globularity: 0.0583768	Sterimol/B1: 2.40885	Sterimol/B2: 2.55283	Sterimol/B3: 4.42688
Sterimol/B4: 5.50952	Sterimol/L: 16.9879

Surface and Volume Properties
Accessible surface: 507.312	Positive charged surface: 323.036	Negative charged surface: 184.275	Volume: 255.875
Hydrophobic surface: 356.766	Hydrophilic surface: 150.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.