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MMsINC code: MMs03939507

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])Cc1ccccc1)\C=N\c1cc(ccc1O)C

InChI:

InChI=1/C21H18N2O4/c1-14-7-8-20(24)18(9-14)22-13-17-11-16(10-15-5-3-2-4-6-15)12-19(21(17)25)23(26)27/h2-9,11-13,24-25H,10H2,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.616 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.96625	SlogP: 4.65579	Reactive groups: 0

Topological Properties
Globularity: 0.0912871	Sterimol/B1: 2.48352	Sterimol/B2: 3.05507	Sterimol/B3: 5.36201
Sterimol/B4: 8.70067	Sterimol/L: 16.7446

Surface and Volume Properties
Accessible surface: 629.758	Positive charged surface: 355.187	Negative charged surface: 274.572	Volume: 342.125
Hydrophobic surface: 471.729	Hydrophilic surface: 158.029

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.