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MMsINC code: MMs01306235

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)\N=C\1/N(Cc2c/1cccc2)c1cc(ccc1)
C

InChI:

InChI=1/C22H16ClN3O3/c1-14-5-4-7-17(11-14)25-13-16-6-2-3-8-18(16)21(25)24-22(27)15-9-10-19(23)20(12-15)26(28)29/h2-12H,13H2,1H3/b24-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.065 kcal/mol

Physical Properties
Molecular Weight: 405.841 g/mol	logS: -7.6197	SlogP: 5.43022	Reactive groups: 0

Topological Properties
Globularity: 0.0777718	Sterimol/B1: 2.08865	Sterimol/B2: 2.68456	Sterimol/B3: 4.31015
Sterimol/B4: 10.3772	Sterimol/L: 16.4647

Surface and Volume Properties
Accessible surface: 610.752	Positive charged surface: 299.731	Negative charged surface: 311.021	Volume: 360
Hydrophobic surface: 504.854	Hydrophilic surface: 105.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.