MMsINC Database Search


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MMsINC code: MMs01731872

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1cc2c(N(C)C(=O)/C(/N=C2c2ccccc2)=C/N(C)C)cc1

InChI:

InChI=1/C19H18ClN3O/c1-22(2)12-16-19(24)23(3)17-10-9-14(20)11-15(17)18(21-16)13-7-5-4-6-8-13/h4-12H,1-3H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.281 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -4.7677	SlogP: 3.5568	Reactive groups: 0

Topological Properties
Globularity: 0.16174	Sterimol/B1: 2.39343	Sterimol/B2: 3.98462	Sterimol/B3: 7.00339
Sterimol/B4: 7.31941	Sterimol/L: 14.1764

Surface and Volume Properties
Accessible surface: 571.573	Positive charged surface: 356.917	Negative charged surface: 214.655	Volume: 324.125
Hydrophobic surface: 539.663	Hydrophilic surface: 31.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.