MMsINC Database Search


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MMsINC code: MMs03578315

Type: Neutral
Formula: C₁₇H₁₂N₂O₅

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C\C(=O)c1ccc(cc1)C#N

InChI:

InChI=1/C17H12N2O5/c1-24-16-9-12(8-14(17(16)21)19(22)23)4-7-15(20)13-5-2-11(10-18)3-6-13/h2-9,21H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.123 kcal/mol

Physical Properties
Molecular Weight: 324.292 g/mol	logS: -4.7931	SlogP: 3.07678	Reactive groups: 1

Topological Properties
Globularity: 0.00360712	Sterimol/B1: 2.26109	Sterimol/B2: 2.36481	Sterimol/B3: 2.38407
Sterimol/B4: 7.95206	Sterimol/L: 17.9381

Surface and Volume Properties
Accessible surface: 570.891	Positive charged surface: 286.692	Negative charged surface: 284.199	Volume: 287.875
Hydrophobic surface: 330.447	Hydrophilic surface: 240.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.