MMsINC Database Search


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MMsINC code: MMs01719940

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

Oc1cc(ccc1)\C=C\c1nc2c(cc1)cccc2[N+](=O)[O-]

InChI:

InChI=1/C17H12N2O3/c20-15-5-1-3-12(11-15)7-9-14-10-8-13-4-2-6-16(19(21)22)17(13)18-14/h1-11,20H/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7643 kcal/mol

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

Topological Properties
Globularity: 0.001228	Sterimol/B1: 2.12496	Sterimol/B2: 2.21558	Sterimol/B3: 5.06275
Sterimol/B4: 5.22885	Sterimol/L: 16.2645

Surface and Volume Properties
Accessible surface: 520.333	Positive charged surface: 241.534	Negative charged surface: 273.264	Volume: 268.25
Hydrophobic surface: 381.105	Hydrophilic surface: 139.228

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.