MMsINC Database Search


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MMsINC code: MMs00784314

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H12N2O3/c20-16-7-3-5-13-9-11-14(18-17(13)16)10-8-12-4-1-2-6-15(12)19(21)22/h1-11,20H/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.833 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.8019	SlogP: 4.019	Reactive groups: 0

Topological Properties
Globularity: 0.00519073	Sterimol/B1: 2.10544	Sterimol/B2: 3.00014	Sterimol/B3: 3.2663
Sterimol/B4: 6.57898	Sterimol/L: 16.2488

Surface and Volume Properties
Accessible surface: 514.481	Positive charged surface: 244.284	Negative charged surface: 265.359	Volume: 269.25
Hydrophobic surface: 384.946	Hydrophilic surface: 129.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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.