MMsINC Database Search


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MMsINC code: MMs02613552

Type: Neutral
Formula: C₂₁H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C21H16ClN5/c22-16-9-7-15(8-10-16)14-25-20-13-19(17-5-1-3-11-23-17)26-21(27-20)18-6-2-4-12-24-18/h1-13H,14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4469 kcal/mol

Physical Properties
Molecular Weight: 373.847 g/mol	logS: -5.39981	SlogP: 5.1325	Reactive groups: 0

Topological Properties
Globularity: 0.0385419	Sterimol/B1: 3.59218	Sterimol/B2: 3.61697	Sterimol/B3: 3.62027
Sterimol/B4: 11.0664	Sterimol/L: 17.699

Surface and Volume Properties
Accessible surface: 659.174	Positive charged surface: 376.483	Negative charged surface: 282.691	Volume: 353.625
Hydrophobic surface: 573.597	Hydrophilic surface: 85.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.