MMsINC Database Search


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MMsINC code: MMs00433469

Type: Neutral
Formula: C₁₃H₁₇N₃O₅

SMILES:

O1CCN(CC1)CC(=O)NCc1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C13H17N3O5/c17-12-2-1-11(16(19)20)7-10(12)8-14-13(18)9-15-3-5-21-6-4-15/h1-2,7,17H,3-6,8-9H2,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6701 kcal/mol

Physical Properties
Molecular Weight: 295.295 g/mol	logS: -2.14866	SlogP: 0.5152	Reactive groups: 0

Topological Properties
Globularity: 0.0556578	Sterimol/B1: 2.96932	Sterimol/B2: 3.69911	Sterimol/B3: 3.96012
Sterimol/B4: 5.37792	Sterimol/L: 16.5144

Surface and Volume Properties
Accessible surface: 532.297	Positive charged surface: 353.994	Negative charged surface: 178.303	Volume: 261.625
Hydrophobic surface: 347.221	Hydrophilic surface: 185.076

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.