MMsINC Database Search


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MMsINC code: MMs00921144

Type: Neutral
Formula: C₁₇H₁₃ClN₆

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCc2cccnc2)cc1

InChI:

InChI=1/C17H13ClN6/c18-13-3-5-14(6-4-13)24-17-15(10-23-24)16(21-11-22-17)20-9-12-2-1-7-19-8-12/h1-8,10-11H,9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1102 kcal/mol

Physical Properties
Molecular Weight: 336.786 g/mol	logS: -4.4046	SlogP: 3.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0320503	Sterimol/B1: 2.74238	Sterimol/B2: 2.95469	Sterimol/B3: 4.32716
Sterimol/B4: 5.96644	Sterimol/L: 19.6309

Surface and Volume Properties
Accessible surface: 576.56	Positive charged surface: 354.239	Negative charged surface: 216.808	Volume: 304.625
Hydrophobic surface: 481.321	Hydrophilic surface: 95.239

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.