MMsINC Database Search


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MMsINC code: MMs02697063

Type: Neutral
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1cc(Nc2nc3c(n2Cc2ccccc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6311 kcal/mol

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

Topological Properties
Globularity: 0.136178	Sterimol/B1: 2.45154	Sterimol/B2: 3.34738	Sterimol/B3: 5.11718
Sterimol/B4: 10.0083	Sterimol/L: 14.0529

Surface and Volume Properties
Accessible surface: 577.048	Positive charged surface: 288.019	Negative charged surface: 289.029	Volume: 321.75
Hydrophobic surface: 543.424	Hydrophilic surface: 33.624

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.