MMsINC Database Search


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MMsINC code: MMs00963218

Type: Neutral
Formula: C₂₀H₁₅ClN₄

SMILES:

Clc1cc(Nc2nnc(c3c2cccc3)Cc2cccnc2)ccc1

InChI:

InChI=1/C20H15ClN4/c21-15-6-3-7-16(12-15)23-20-18-9-2-1-8-17(18)19(24-25-20)11-14-5-4-10-22-13-14/h1-10,12-13H,11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.041 kcal/mol

Physical Properties
Molecular Weight: 346.821 g/mol	logS: -5.36102	SlogP: 5.01257	Reactive groups: 0

Topological Properties
Globularity: 0.100925	Sterimol/B1: 2.91045	Sterimol/B2: 4.08399	Sterimol/B3: 4.21267
Sterimol/B4: 8.89849	Sterimol/L: 14.8496

Surface and Volume Properties
Accessible surface: 580.582	Positive charged surface: 309.298	Negative charged surface: 261.892	Volume: 321.875
Hydrophobic surface: 526.074	Hydrophilic surface: 54.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.