MMsINC Database Search


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MMsINC code: MMs02990585

Type: Neutral
Formula: C₁₇H₁₇N₃O₆

SMILES:

Oc1cc(C)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1C(C)
C

InChI:

InChI=1/C17H17N3O6/c1-9(2)14-8-15(10(3)4-16(14)21)18-17(22)11-5-12(19(23)24)7-13(6-11)20(25)26/h4-9,21H,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.046 kcal/mol

Physical Properties
Molecular Weight: 359.338 g/mol	logS: -5.92476	SlogP: 3.89272	Reactive groups: 0

Topological Properties
Globularity: 0.0523196	Sterimol/B1: 2.16728	Sterimol/B2: 2.74776	Sterimol/B3: 4.43385
Sterimol/B4: 9.10407	Sterimol/L: 15.3042

Surface and Volume Properties
Accessible surface: 586.659	Positive charged surface: 277.188	Negative charged surface: 309.471	Volume: 311.5
Hydrophobic surface: 317.073	Hydrophilic surface: 269.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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.