MMsINC Database Search


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MMsINC code: MMs00826776

Type: Neutral
Formula: C₁₇H₁₇N₃O₆

SMILES:

O(C(C(O\N=C(/N)\c1cc([N+](=O)[O-])ccc1)=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H17N3O6/c1-11(25-15-8-6-14(24-2)7-9-15)17(21)26-19-16(18)12-4-3-5-13(10-12)20(22)23/h3-11H,1-2H3,(H2,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.96 kcal/mol

Physical Properties
Molecular Weight: 359.338 g/mol	logS: -5.17287	SlogP: 2.2344	Reactive groups: 0

Topological Properties
Globularity: 0.0234241	Sterimol/B1: 2.40555	Sterimol/B2: 2.54313	Sterimol/B3: 4.76617
Sterimol/B4: 6.04644	Sterimol/L: 21.8956

Surface and Volume Properties
Accessible surface: 619.749	Positive charged surface: 345.657	Negative charged surface: 274.092	Volume: 318.625
Hydrophobic surface: 400.651	Hydrophilic surface: 219.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.