MMsINC Database Search


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MMsINC code: MMs00727479

Type: Neutral
Formula: C₁₆H₁₁N₃O₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C(/C(=O)Nc1ccccc1)\C#N

InChI:

InChI=1/C16H11N3O4/c17-10-12(16(21)18-13-4-2-1-3-5-13)8-11-6-7-15(20)14(9-11)19(22)23/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)=108.7 kcal/mol

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

Topological Properties
Globularity: 0.026991	Sterimol/B1: 2.75253	Sterimol/B2: 3.25595	Sterimol/B3: 3.87118
Sterimol/B4: 5.17641	Sterimol/L: 17.6872

Surface and Volume Properties
Accessible surface: 529.079	Positive charged surface: 248.771	Negative charged surface: 280.309	Volume: 272.375
Hydrophobic surface: 317.778	Hydrophilic surface: 211.301

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.