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MMsINC code: MMs01076463

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NC(=O)NC(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H18ClN3O2/c1-12(10-14-11-21-17-5-3-2-4-16(14)17)22-19(25)23-18(24)13-6-8-15(20)9-7-13/h2-9,11-12,21H,10H2,1H3,(H2,22,23,24,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9978 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -4.94031	SlogP: 3.89187	Reactive groups: 0

Topological Properties
Globularity: 0.109715	Sterimol/B1: 2.07688	Sterimol/B2: 2.65479	Sterimol/B3: 4.47854
Sterimol/B4: 9.74339	Sterimol/L: 15.9094

Surface and Volume Properties
Accessible surface: 594.886	Positive charged surface: 309.896	Negative charged surface: 282.201	Volume: 328.875
Hydrophobic surface: 455.659	Hydrophilic surface: 139.227

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.