MMsINC Database Search


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MMsINC code: MMs02409930

Type: Neutral
Formula: C₁₇H₁₈N₄O₆

SMILES:

O(C)c1cc(N)c(OC)cc1N=Nc1ccc([N+](=O)[O-])cc1C(OCC)=O

InChI:

InChI=1/C17H18N4O6/c1-4-27-17(22)11-7-10(21(23)24)5-6-13(11)19-20-14-9-15(25-2)12(18)8-16(14)26-3/h5-9H,4,18H2,1-3H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.902 kcal/mol

Physical Properties
Molecular Weight: 374.353 g/mol	logS: -4.59849	SlogP: 3.7863	Reactive groups: 0

Topological Properties
Globularity: 0.00930132	Sterimol/B1: 2.37785	Sterimol/B2: 2.38111	Sterimol/B3: 3.08827
Sterimol/B4: 10.0004	Sterimol/L: 15.4489

Surface and Volume Properties
Accessible surface: 634.947	Positive charged surface: 432.245	Negative charged surface: 202.702	Volume: 329
Hydrophobic surface: 443.989	Hydrophilic surface: 190.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.