MMsINC Database Search


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MMsINC code: MMs01868465

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂

SMILES:

Clc1ccccc1C1CC(=O)c2c(nc(nc2)NCc2occc2)C1

InChI:

InChI=1/C19H16ClN3O2/c20-16-6-2-1-5-14(16)12-8-17-15(18(24)9-12)11-22-19(23-17)21-10-13-4-3-7-25-13/h1-7,11-12H,8-10H2,(H,21,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7482 kcal/mol

Physical Properties
Molecular Weight: 353.809 g/mol	logS: -5.16725	SlogP: 4.51417	Reactive groups: 0

Topological Properties
Globularity: 0.0534951	Sterimol/B1: 2.47814	Sterimol/B2: 2.47904	Sterimol/B3: 6.18735
Sterimol/B4: 6.97978	Sterimol/L: 18.1377

Surface and Volume Properties
Accessible surface: 600.419	Positive charged surface: 328.693	Negative charged surface: 271.726	Volume: 322
Hydrophobic surface: 491.706	Hydrophilic surface: 108.713

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