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MMsINC code: MMs01426247

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1cc(NC(=O)COc2ccc(-n3ccnc3)cc2)ccc1C

InChI:

InChI=1/C18H16ClN3O2/c1-13-2-3-14(10-17(13)19)21-18(23)11-24-16-6-4-15(5-7-16)22-9-8-20-12-22/h2-10,12H,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8786 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -4.64854	SlogP: 3.85162	Reactive groups: 0

Topological Properties
Globularity: 0.00863847	Sterimol/B1: 2.57719	Sterimol/B2: 3.16904	Sterimol/B3: 3.54527
Sterimol/B4: 4.76675	Sterimol/L: 20.4336

Surface and Volume Properties
Accessible surface: 599.195	Positive charged surface: 335.036	Negative charged surface: 264.158	Volume: 316.5
Hydrophobic surface: 504.957	Hydrophilic surface: 94.238

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.