MMsINC Database Search


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MMsINC code: MMs03156231

Type: Neutral
Formula: C₁₆H₁₅N₃O₆

SMILES:

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

InChI:

InChI=1/C16H15N3O6/c1-23-13-6-3-7-14(9-13)24-10-15(20)25-18-16(17)11-4-2-5-12(8-11)19(21)22/h2-9H,10H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.875 kcal/mol

Physical Properties
Molecular Weight: 345.311 g/mol	logS: -4.84566	SlogP: 1.8459	Reactive groups: 0

Topological Properties
Globularity: 0.00253234	Sterimol/B1: 2.37442	Sterimol/B2: 2.3791	Sterimol/B3: 3.72551
Sterimol/B4: 5.1946	Sterimol/L: 21.6941

Surface and Volume Properties
Accessible surface: 607.858	Positive charged surface: 344.074	Negative charged surface: 263.784	Volume: 300.625
Hydrophobic surface: 399.539	Hydrophilic surface: 208.319

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