MMsINC Database Search


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MMsINC code: MMs03775641

Type: Neutral
Formula: C₂₂H₁₆ClN₄+

SMILES:

Clc1[nH]c2[n+](cccc2)c1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H15ClN4/c23-21-20(27-14-8-7-13-17(27)24-21)22-25-18(15-9-3-1-4-10-15)19(26-22)16-11-5-2-6-12-16/h1-14H,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.217 kcal/mol

Physical Properties
Molecular Weight: 371.851 g/mol	logS: -8.67749	SlogP: 5.1309	Reactive groups: 0

Topological Properties
Globularity: 0.0326505	Sterimol/B1: 2.45385	Sterimol/B2: 2.9405	Sterimol/B3: 3.09647
Sterimol/B4: 9.4584	Sterimol/L: 15.8239

Surface and Volume Properties
Accessible surface: 609.399	Positive charged surface: 337.927	Negative charged surface: 271.472	Volume: 349.375
Hydrophobic surface: 528.955	Hydrophilic surface: 80.444

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules: no related molecules available.