MMsINC Database Search


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MMsINC code: MMs02096319

Type: Tautomer
Formula: C₁₉H₁₄ClN₃

SMILES:

Clc1ncccc1-c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C19H14ClN3/c20-18-15(9-6-12-21-18)19-22-16-10-4-5-11-17(16)23(19)13-14-7-2-1-3-8-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1167 kcal/mol

Physical Properties
Molecular Weight: 319.795 g/mol	logS: -5.93956	SlogP: 5.0664	Reactive groups: 0

Topological Properties
Globularity: 0.172487	Sterimol/B1: 2.36408	Sterimol/B2: 3.934	Sterimol/B3: 4.6585
Sterimol/B4: 8.62661	Sterimol/L: 13.6872

Surface and Volume Properties
Accessible surface: 523.263	Positive charged surface: 270.724	Negative charged surface: 252.54	Volume: 300.875
Hydrophobic surface: 481.306	Hydrophilic surface: 41.957

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02096318
KEYORGANICS-ZINC01386004