MMsINC Database Search


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MMsINC code: MMs00116553

Type: Neutral
Formula: C₁₇H₂₃N₃O₅

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C17H23N3O5/c1-11-7-8-12(20(23)24)10-13(11)18-15(21)14-6-5-9-19(14)16(22)25-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9797 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -4.21508	SlogP: 3.24122	Reactive groups: 0

Topological Properties
Globularity: 0.18915	Sterimol/B1: 2.17563	Sterimol/B2: 5.17128	Sterimol/B3: 5.51764
Sterimol/B4: 7.95989	Sterimol/L: 14.8399

Surface and Volume Properties
Accessible surface: 613.189	Positive charged surface: 380.564	Negative charged surface: 232.625	Volume: 325.875
Hydrophobic surface: 451.575	Hydrophilic surface: 161.614

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.