MMsINC Database Search


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MMsINC code: MMs01750682

Type: Tautomer
Formula: C₂₂H₁₇ClN₂

SMILES:

Clc1ccccc1Cn1cnc(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17ClN2/c23-20-14-8-7-13-19(20)15-25-16-24-21(17-9-3-1-4-10-17)22(25)18-11-5-2-6-12-18/h1-14,16H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4922 kcal/mol

Physical Properties
Molecular Weight: 344.845 g/mol	logS: -7.17566	SlogP: 6.1852	Reactive groups: 0

Topological Properties
Globularity: 0.189181	Sterimol/B1: 3.47675	Sterimol/B2: 4.28068	Sterimol/B3: 4.77736
Sterimol/B4: 6.96631	Sterimol/L: 14.2574

Surface and Volume Properties
Accessible surface: 565.391	Positive charged surface: 312.543	Negative charged surface: 252.848	Volume: 338.375
Hydrophobic surface: 540.188	Hydrophilic surface: 25.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01750681
IBS-ZINC00540279