MMsINC Database Search


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MMsINC code: MMs00698454

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃

SMILES:

Clc1cccc(Nc2nc(nc3c2cccc3)-c2ccc(Cl)cc2)c1C

InChI:

InChI=1/C21H15Cl2N3/c1-13-17(23)6-4-8-18(13)24-21-16-5-2-3-7-19(16)25-20(26-21)14-9-11-15(22)12-10-14/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5714 kcal/mol

Physical Properties
Molecular Weight: 380.278 g/mol	logS: -8.38071	SlogP: 6.65562	Reactive groups: 0

Topological Properties
Globularity: 0.0328601	Sterimol/B1: 2.23464	Sterimol/B2: 3.94299	Sterimol/B3: 5.67884
Sterimol/B4: 7.89038	Sterimol/L: 15.2168

Surface and Volume Properties
Accessible surface: 601.752	Positive charged surface: 259.058	Negative charged surface: 332.407	Volume: 346
Hydrophobic surface: 567.501	Hydrophilic surface: 34.251

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.