MMsINC Database Search


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MMsINC code: MMs02696779

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccccc1Cn1c2c(nc1NCc1ccccc1)cccc2

InChI:

InChI=1/C21H18ClN3/c22-18-11-5-4-10-17(18)15-25-20-13-7-6-12-19(20)24-21(25)23-14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8412 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -6.36688	SlogP: 5.8829	Reactive groups: 0

Topological Properties
Globularity: 0.0897183	Sterimol/B1: 3.48003	Sterimol/B2: 3.56478	Sterimol/B3: 5.00295
Sterimol/B4: 6.84031	Sterimol/L: 15.7767

Surface and Volume Properties
Accessible surface: 581.05	Positive charged surface: 320.933	Negative charged surface: 260.116	Volume: 337.875
Hydrophobic surface: 533.553	Hydrophilic surface: 47.497

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