MMsINC Database Search


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MMsINC code: MMs02747868

Type: Neutral
Formula: C₁₉H₁₂ClN₅

SMILES:

Clc1ccc(Nc2ncc(C#N)c(Nc3ccccc3)c2C#N)cc1

InChI:

InChI=1/C19H12ClN5/c20-14-6-8-16(9-7-14)25-19-17(11-22)18(13(10-21)12-23-19)24-15-4-2-1-3-5-15/h1-9,12H,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.154 kcal/mol

Physical Properties
Molecular Weight: 345.793 g/mol	logS: -5.11479	SlogP: 4.96557	Reactive groups: 0

Topological Properties
Globularity: 0.0805238	Sterimol/B1: 3.00339	Sterimol/B2: 3.332	Sterimol/B3: 5.4781
Sterimol/B4: 6.76781	Sterimol/L: 17.7772

Surface and Volume Properties
Accessible surface: 595.869	Positive charged surface: 286.285	Negative charged surface: 309.584	Volume: 316.75
Hydrophobic surface: 429.507	Hydrophilic surface: 166.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.