MMsINC Database Search


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MMsINC code: MMs00513251

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)NC(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2246 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -4.92649	SlogP: 3.81179	Reactive groups: 0

Topological Properties
Globularity: 0.0493799	Sterimol/B1: 2.0359	Sterimol/B2: 3.85968	Sterimol/B3: 5.13002
Sterimol/B4: 8.35236	Sterimol/L: 19.1482

Surface and Volume Properties
Accessible surface: 622.508	Positive charged surface: 326.794	Negative charged surface: 290.719	Volume: 330.25
Hydrophobic surface: 497.485	Hydrophilic surface: 125.023

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.