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MMsINC code: MMs00677872

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1C)C(=O)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H14ClN3O2/c1-12-4-5-14(11-16(12)21)19(25)23-15-8-6-13(7-9-15)20-24-18-17(26-20)3-2-10-22-18/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5814 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -8.01678	SlogP: 5.10392	Reactive groups: 0

Topological Properties
Globularity: 0.00731194	Sterimol/B1: 2.81223	Sterimol/B2: 2.86915	Sterimol/B3: 3.80036
Sterimol/B4: 4.50117	Sterimol/L: 20.9252

Surface and Volume Properties
Accessible surface: 621.892	Positive charged surface: 328.679	Negative charged surface: 293.214	Volume: 329.875
Hydrophobic surface: 520.337	Hydrophilic surface: 101.555

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.