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MMsINC code: MMs02203462

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)-c1ncc(cc1)CC

InChI:

InChI=1/C20H17N3O3/c1-2-14-3-12-19(21-13-14)15-4-6-16(7-5-15)20(24)22-17-8-10-18(11-9-17)23(25)26/h3-13H,2H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.188 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.95783	SlogP: 4.47147	Reactive groups: 0

Topological Properties
Globularity: 0.011103	Sterimol/B1: 2.17663	Sterimol/B2: 3.62562	Sterimol/B3: 3.82261
Sterimol/B4: 4.02755	Sterimol/L: 21.9569

Surface and Volume Properties
Accessible surface: 616.339	Positive charged surface: 316.157	Negative charged surface: 293.694	Volume: 326.5
Hydrophobic surface: 458.485	Hydrophilic surface: 157.854

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.