MMsINC Database Search


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MMsINC code: MMs02696858

Type: Neutral
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ccccc1Cn1c2c(nc1Nc1ccccc1)cccc2

InChI:

InChI=1/C20H16ClN3/c21-17-11-5-4-8-15(17)14-24-19-13-7-6-12-18(19)23-20(24)22-16-9-2-1-3-10-16/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3402 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -6.42284	SlogP: 5.748	Reactive groups: 0

Topological Properties
Globularity: 0.117518	Sterimol/B1: 3.10692	Sterimol/B2: 4.18357	Sterimol/B3: 6.02855
Sterimol/B4: 6.52056	Sterimol/L: 14.2112

Surface and Volume Properties
Accessible surface: 561.288	Positive charged surface: 292.647	Negative charged surface: 268.641	Volume: 320.25
Hydrophobic surface: 530.352	Hydrophilic surface: 30.936

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.