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MMsINC code: MMs02008240

Type: Neutral
Formula: C₂₁H₁₇ClN₄O₂

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2C)-c2nc3n(c2)C=CC=N3)cc1

InChI:

InChI=1/C21H17ClN4O2/c1-14-3-4-15(19-12-26-10-2-9-23-21(26)25-19)11-18(14)24-20(27)13-28-17-7-5-16(22)6-8-17/h2-12H,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.589 kcal/mol

Physical Properties
Molecular Weight: 392.846 g/mol	logS: -6.39985	SlogP: 4.71602	Reactive groups: 0

Topological Properties
Globularity: 0.0098388	Sterimol/B1: 2.26546	Sterimol/B2: 2.62603	Sterimol/B3: 2.73947
Sterimol/B4: 11.0145	Sterimol/L: 20.1861

Surface and Volume Properties
Accessible surface: 665.039	Positive charged surface: 357.462	Negative charged surface: 307.577	Volume: 357.25
Hydrophobic surface: 531.889	Hydrophilic surface: 133.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.