MMsINC Database Search


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MMsINC code: MMs00784934

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H12N2O4/c20-15-9-5-11(10-14(15)19(22)23)4-7-13-8-6-12-2-1-3-16(21)17(12)18-13/h1-10,20-21H/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.516 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -4.43995	SlogP: 3.7246	Reactive groups: 0

Topological Properties
Globularity: 0.00225057	Sterimol/B1: 2.14082	Sterimol/B2: 2.16284	Sterimol/B3: 4.31946
Sterimol/B4: 5.28948	Sterimol/L: 16.9501

Surface and Volume Properties
Accessible surface: 542.653	Positive charged surface: 260.205	Negative charged surface: 276.912	Volume: 273.125
Hydrophobic surface: 356.25	Hydrophilic surface: 186.403

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.