MMsINC Database Search


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MMsINC code: MMs00721185

Type: Neutral
Formula: C₁₇H₁₇N₃O₆

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])\C=N\c1cc(ccc1O)C(C)(C)
C

InChI:

InChI=1/C17H17N3O6/c1-17(2,3)11-4-5-15(21)13(7-11)18-9-10-6-12(19(23)24)8-14(16(10)22)20(25)26/h4-9,21-22H,1-3H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.327 kcal/mol

Physical Properties
Molecular Weight: 359.338 g/mol	logS: -6.18576	SlogP: 3.9623	Reactive groups: 0

Topological Properties
Globularity: 0.0555947	Sterimol/B1: 3.10191	Sterimol/B2: 3.83762	Sterimol/B3: 5.23308
Sterimol/B4: 5.73191	Sterimol/L: 16.1047

Surface and Volume Properties
Accessible surface: 585.64	Positive charged surface: 296.39	Negative charged surface: 289.25	Volume: 311.75
Hydrophobic surface: 292.34	Hydrophilic surface: 293.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.