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MMsINC code: MMs02645146

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\c1ccccc1C

InChI:

InChI=1/C14H12N2O3/c1-10-5-2-3-7-12(10)15-9-11-6-4-8-13(14(11)17)16(18)19/h2-9,17H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6067 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -3.89837	SlogP: 3.35942	Reactive groups: 0

Topological Properties
Globularity: 0.0604374	Sterimol/B1: 2.26196	Sterimol/B2: 2.47606	Sterimol/B3: 3.93661
Sterimol/B4: 6.25112	Sterimol/L: 14.4512

Surface and Volume Properties
Accessible surface: 477.14	Positive charged surface: 251.531	Negative charged surface: 225.609	Volume: 237.375
Hydrophobic surface: 365.82	Hydrophilic surface: 111.32

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.