MMsINC Database Search


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MMsINC code: MMs01084261

Type: Neutral
Formula: C₁₄H₁₁N₃O₆

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C14H11N3O6/c1-8-3-2-4-9(5-8)15-14(19)11-6-10(16(20)21)7-12(13(11)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)=110.759 kcal/mol

Physical Properties
Molecular Weight: 317.257 g/mol	logS: -5.0473	SlogP: 2.76932	Reactive groups: 0

Topological Properties
Globularity: 0.0268187	Sterimol/B1: 2.31678	Sterimol/B2: 3.68976	Sterimol/B3: 4.3846
Sterimol/B4: 5.91489	Sterimol/L: 15.8598

Surface and Volume Properties
Accessible surface: 510.987	Positive charged surface: 222.728	Negative charged surface: 288.259	Volume: 259.25
Hydrophobic surface: 287.685	Hydrophilic surface: 223.302

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.