MMsINC Database Search


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MMsINC code: MMs03354746

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

o1c(ccc1\C=C/c1ccncc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H12N2O3/c20-19(21)16-4-2-1-3-15(16)17-8-7-14(22-17)6-5-13-9-11-18-12-10-13/h1-12H/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.541 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -5.311	SlogP: 4.4202	Reactive groups: 0

Topological Properties
Globularity: 0.194387	Sterimol/B1: 3.20945	Sterimol/B2: 5.33899	Sterimol/B3: 5.43085
Sterimol/B4: 5.69415	Sterimol/L: 12.5971

Surface and Volume Properties
Accessible surface: 474.42	Positive charged surface: 267.484	Negative charged surface: 206.936	Volume: 272.25
Hydrophobic surface: 408.658	Hydrophilic surface: 65.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.