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MMsINC code: MMs00826951

Type: Neutral
Formula: C₂₂H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1\C=N\Nc1ccc(cc1)C(O)=O)cccc2

InChI:

InChI=1/C22H17ClN4O2/c23-17-9-5-15(6-10-17)14-27-20-4-2-1-3-19(20)25-21(27)13-24-26-18-11-7-16(8-12-18)22(28)29/h1-13,26H,14H2,(H,28,29)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2874 kcal/mol

Physical Properties
Molecular Weight: 404.857 g/mol	logS: -5.62403	SlogP: 5.1486	Reactive groups: 0

Topological Properties
Globularity: 0.0499443	Sterimol/B1: 2.44366	Sterimol/B2: 4.19877	Sterimol/B3: 4.25216
Sterimol/B4: 10.7734	Sterimol/L: 17.6942

Surface and Volume Properties
Accessible surface: 675.508	Positive charged surface: 338.573	Negative charged surface: 336.935	Volume: 372.25
Hydrophobic surface: 512.427	Hydrophilic surface: 163.081

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00826952
CHEMBRIDGE-ZINC05015454