MMsINC Database Search


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MMsINC code: MMs00401245

Type: Neutral
Formula: C₁₆H₁₁N₃O₄

SMILES:

Oc1ccccc1NC(=O)\C(=C\c1cc([N+](=O)[O-])ccc1)\C#N

InChI:

InChI=1/C16H11N3O4/c17-10-12(8-11-4-3-5-13(9-11)19(22)23)16(21)18-14-6-1-2-7-15(14)20/h1-9,20H,(H,18,21)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.503 kcal/mol

Physical Properties
Molecular Weight: 309.281 g/mol	logS: -4.67593	SlogP: 2.84608	Reactive groups: 0

Topological Properties
Globularity: 0.0815654	Sterimol/B1: 2.37404	Sterimol/B2: 2.718	Sterimol/B3: 4.91086
Sterimol/B4: 8.78326	Sterimol/L: 14.6267

Surface and Volume Properties
Accessible surface: 528.953	Positive charged surface: 251.543	Negative charged surface: 277.41	Volume: 272.625
Hydrophobic surface: 315.366	Hydrophilic surface: 213.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.