MMsINC Database Search


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MMsINC code: MMs02296955

Type: Neutral
Formula: C₂₀H₁₃ClN₄

SMILES:

Clc1ncnc2n(Cc3ccccc3)c(nc12)C#Cc1ccccc1

InChI:

InChI=1/C20H13ClN4/c21-19-18-20(23-14-22-19)25(13-16-9-5-2-6-10-16)17(24-18)12-11-15-7-3-1-4-8-15/h1-10,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.958 kcal/mol

Physical Properties
Molecular Weight: 344.805 g/mol	logS: -6.68092	SlogP: 4.19421	Reactive groups: 0

Topological Properties
Globularity: 0.068376	Sterimol/B1: 2.33598	Sterimol/B2: 2.57476	Sterimol/B3: 4.86333
Sterimol/B4: 10.603	Sterimol/L: 16.1416

Surface and Volume Properties
Accessible surface: 597.608	Positive charged surface: 298.33	Negative charged surface: 299.278	Volume: 324.75
Hydrophobic surface: 495.698	Hydrophilic surface: 101.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.