MMsINC Database Search


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MMsINC code: MMs01087583

Type: Neutral
Formula: C₁₇H₁₁N₃O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=C(\[N+](=O)[O-])/c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H11N3O5/c21-17-8-6-13(19(22)23)9-12(17)10-16(20(24)25)15-7-5-11-3-1-2-4-14(11)18-15/h1-10,21H/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.646 kcal/mol

Physical Properties
Molecular Weight: 337.291 g/mol	logS: -5.62816	SlogP: 3.6234	Reactive groups: 1

Topological Properties
Globularity: 0.0305747	Sterimol/B1: 3.07025	Sterimol/B2: 3.70577	Sterimol/B3: 4.30499
Sterimol/B4: 4.87833	Sterimol/L: 16.8878

Surface and Volume Properties
Accessible surface: 544.878	Positive charged surface: 230.612	Negative charged surface: 309.129	Volume: 288.125
Hydrophobic surface: 344.726	Hydrophilic surface: 200.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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.