MMsINC Database Search


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MMsINC code: MMs00867850

Type: Neutral
Formula: C₂₁H₁₆ClN₃

SMILES:

Clc1cccc(Nc2nc(nc3c2cccc3)-c2ccccc2)c1C

InChI:

InChI=1/C21H16ClN3/c1-14-17(22)11-7-13-18(14)23-21-16-10-5-6-12-19(16)24-20(25-21)15-8-3-2-4-9-15/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6875 kcal/mol

Physical Properties
Molecular Weight: 345.833 g/mol	logS: -7.64642	SlogP: 6.00222	Reactive groups: 0

Topological Properties
Globularity: 0.0331442	Sterimol/B1: 2.23546	Sterimol/B2: 3.93438	Sterimol/B3: 5.75841
Sterimol/B4: 7.54882	Sterimol/L: 14.9496

Surface and Volume Properties
Accessible surface: 577.681	Positive charged surface: 281.565	Negative charged surface: 285.828	Volume: 329.125
Hydrophobic surface: 543.429	Hydrophilic surface: 34.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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.