MMsINC Database Search


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MMsINC code: MMs01058851

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1ccccc1CNC(=O)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C20H15ClN4O/c21-17-5-2-1-4-15(17)12-23-20(26)14-7-9-16(10-8-14)25-13-24-18-6-3-11-22-19(18)25/h1-11,13H,12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3179 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -6.14969	SlogP: 4.2703	Reactive groups: 0

Topological Properties
Globularity: 0.0458213	Sterimol/B1: 2.43029	Sterimol/B2: 3.90254	Sterimol/B3: 5.87633
Sterimol/B4: 5.97712	Sterimol/L: 17.7242

Surface and Volume Properties
Accessible surface: 619.96	Positive charged surface: 339.644	Negative charged surface: 280.316	Volume: 334.875
Hydrophobic surface: 542.056	Hydrophilic surface: 77.904

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.