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MMsINC code: MMs00194869

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1-c1oc(cc1)\C=N\NC(=O)CNc1cc(ccc1)C

InChI:

InChI=1/C20H17ClN4O4/c1-13-3-2-4-14(9-13)22-12-20(26)24-23-11-16-6-8-19(29-16)17-10-15(25(27)28)5-7-18(17)21/h2-11,22H,12H2,1H3,(H,24,26)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.904 kcal/mol

Physical Properties
Molecular Weight: 412.833 g/mol	logS: -7.50624	SlogP: 4.37882	Reactive groups: 0

Topological Properties
Globularity: 0.017406	Sterimol/B1: 3.72329	Sterimol/B2: 3.79363	Sterimol/B3: 4.29781
Sterimol/B4: 8.182	Sterimol/L: 20.3796

Surface and Volume Properties
Accessible surface: 705.288	Positive charged surface: 351.056	Negative charged surface: 354.231	Volume: 365.125
Hydrophobic surface: 508.375	Hydrophilic surface: 196.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.