MMsINC Database Search


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MMsINC code: MMs02348155

Type: Neutral
Formula: C₁₄H₁₁N₃O₆

SMILES:

Oc1c(cccc1[N+](=O)[O-])C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C14H11N3O6/c1-8-5-6-9(16(20)21)7-11(8)15-14(19)10-3-2-4-12(13(10)18)17(22)23/h2-7,18H,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.347 kcal/mol

Physical Properties
Molecular Weight: 317.257 g/mol	logS: -4.73385	SlogP: 2.76932	Reactive groups: 0

Topological Properties
Globularity: 0.0235804	Sterimol/B1: 2.03534	Sterimol/B2: 2.35354	Sterimol/B3: 3.14917
Sterimol/B4: 8.11639	Sterimol/L: 15.2982

Surface and Volume Properties
Accessible surface: 508.591	Positive charged surface: 216.898	Negative charged surface: 291.693	Volume: 260.625
Hydrophobic surface: 295.098	Hydrophilic surface: 213.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.