MMsINC Database Search


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MMsINC code: MMs00277547

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O=C1NC(C(C(OCCCC)=O)=C(N1C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H21N3O5/c1-4-5-10-25-16(21)14-11(2)19(3)17(22)18-15(14)12-8-6-7-9-13(12)20(23)24/h6-9,15H,4-5,10H2,1-3H3,(H,18,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5367 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -4.246	SlogP: 3.0037	Reactive groups: 0

Topological Properties
Globularity: 0.127396	Sterimol/B1: 3.59573	Sterimol/B2: 4.16072	Sterimol/B3: 5.30837
Sterimol/B4: 7.01364	Sterimol/L: 15.5542

Surface and Volume Properties
Accessible surface: 570.959	Positive charged surface: 362.581	Negative charged surface: 208.378	Volume: 315.375
Hydrophobic surface: 411.893	Hydrophilic surface: 159.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.