MMsINC Database Search


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MMsINC code: MMs03776458

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(CC(=O)Nc1ccccc1C(C)C)c1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C16H17N3O4/c1-11(2)12-6-3-4-7-13(12)18-15(20)10-23-14-8-5-9-17-16(14)19(21)22/h3-9,11H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.704 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -4.46595	SlogP: 3.1307	Reactive groups: 0

Topological Properties
Globularity: 0.0385507	Sterimol/B1: 2.45228	Sterimol/B2: 2.56693	Sterimol/B3: 4.75139
Sterimol/B4: 7.43625	Sterimol/L: 15.7302

Surface and Volume Properties
Accessible surface: 557.376	Positive charged surface: 328.751	Negative charged surface: 228.625	Volume: 288.875
Hydrophobic surface: 385.16	Hydrophilic surface: 172.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.