MMsINC Database Search


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MMsINC code: MMs02638052

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C17H12N2O4/c1-23-17(20)14-10-16(18-15-5-3-2-4-13(14)15)11-6-8-12(9-7-11)19(21)22/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.737 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -5.54056	SlogP: 3.5966	Reactive groups: 0

Topological Properties
Globularity: 0.00374703	Sterimol/B1: 2.31559	Sterimol/B2: 2.42497	Sterimol/B3: 2.43352
Sterimol/B4: 9.99212	Sterimol/L: 15.3027

Surface and Volume Properties
Accessible surface: 521.204	Positive charged surface: 268.519	Negative charged surface: 242.571	Volume: 276.25
Hydrophobic surface: 388.602	Hydrophilic surface: 132.602

Pharmacophoric Properties
Hydrogen bond donors: 0	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.