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MMsINC code: MMs00642144

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H14ClN3O2/c21-15-8-6-13(7-9-15)11-18(25)23-16-4-1-3-14(12-16)20-24-19-17(26-20)5-2-10-22-19/h1-10,12H,11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4257 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -7.91778	SlogP: 4.72437	Reactive groups: 0

Topological Properties
Globularity: 0.0449924	Sterimol/B1: 2.4673	Sterimol/B2: 3.44116	Sterimol/B3: 3.91757
Sterimol/B4: 10.4905	Sterimol/L: 16.1163

Surface and Volume Properties
Accessible surface: 624.085	Positive charged surface: 342.121	Negative charged surface: 281.963	Volume: 328.375
Hydrophobic surface: 524.501	Hydrophilic surface: 99.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.