MMsINC Database Search


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MMsINC code: MMs02033182

Type: Neutral
Formula: C₁₉H₁₇ClN₆

SMILES:

Clc1cc(Nc2nc(Nc3ccccc3)c3c(n2)n(nc3)C)ccc1C

InChI:

InChI=1/C19H17ClN6/c1-12-8-9-14(10-16(12)20)23-19-24-17(22-13-6-4-3-5-7-13)15-11-21-26(2)18(15)25-19/h3-11H,1-2H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5522 kcal/mol

Physical Properties
Molecular Weight: 364.84 g/mol	logS: -6.27737	SlogP: 5.17152	Reactive groups: 0

Topological Properties
Globularity: 0.0318608	Sterimol/B1: 2.55022	Sterimol/B2: 3.4174	Sterimol/B3: 3.70679
Sterimol/B4: 7.94054	Sterimol/L: 16.6564

Surface and Volume Properties
Accessible surface: 608.339	Positive charged surface: 377.703	Negative charged surface: 225.503	Volume: 336.25
Hydrophobic surface: 534.593	Hydrophilic surface: 73.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.