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MMsINC code: MMs03500144

Type: Neutral
Formula: C₂₃H₁₉ClN₄O₂

SMILES:

ClC=1C=Cc2n(C=1)c(C(=O)N=NCc1ccccc1OCc1ccccc1)c(n2)C

InChI:

InChI=1/C23H19ClN4O2/c1-16-22(28-14-19(24)11-12-21(28)26-16)23(29)27-25-13-18-9-5-6-10-20(18)30-15-17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3/b27-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3975 kcal/mol

Physical Properties
Molecular Weight: 418.884 g/mol	logS: -5.89933	SlogP: 6.26882	Reactive groups: 0

Topological Properties
Globularity: 0.100159	Sterimol/B1: 2.3876	Sterimol/B2: 2.514	Sterimol/B3: 6.63214
Sterimol/B4: 9.9649	Sterimol/L: 17.1637

Surface and Volume Properties
Accessible surface: 715.591	Positive charged surface: 365.673	Negative charged surface: 349.918	Volume: 390.375
Hydrophobic surface: 636.72	Hydrophilic surface: 78.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.