MMsINC Database Search


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MMsINC code: MMs02612472

Type: Neutral
Formula: C₁₉H₁₄ClN₃

SMILES:

Clc1ccccc1Cn1ncc(c1)-c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6791 kcal/mol

Physical Properties
Molecular Weight: 319.795 g/mol	logS: -5.20084	SlogP: 5.0664	Reactive groups: 0

Topological Properties
Globularity: 0.0567353	Sterimol/B1: 3.67992	Sterimol/B2: 3.71006	Sterimol/B3: 4.33302
Sterimol/B4: 4.9805	Sterimol/L: 17.3481

Surface and Volume Properties
Accessible surface: 563.492	Positive charged surface: 295.839	Negative charged surface: 262.117	Volume: 303.625
Hydrophobic surface: 513.759	Hydrophilic surface: 49.733

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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Ions/Tautomers related molecules: no related molecules available.