MMsINC Database Search


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MMsINC code: MMs01571389

Type: Neutral
Formula: C₂₀H₁₇ClN₆

SMILES:

Clc1nnc(N\N=C\c2ccc(N3N=C(CC3)c3ccccc3)cc2)cc1

InChI:

InChI=1/C20H17ClN6/c21-19-10-11-20(25-23-19)24-22-14-15-6-8-17(9-7-15)27-13-12-18(26-27)16-4-2-1-3-5-16/h1-11,14H,12-13H2,(H,24,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.677 kcal/mol

Physical Properties
Molecular Weight: 376.851 g/mol	logS: -5.12557	SlogP: 4.1904	Reactive groups: 0

Topological Properties
Globularity: 0.00226108	Sterimol/B1: 2.38343	Sterimol/B2: 2.38821	Sterimol/B3: 3.41086
Sterimol/B4: 5.72423	Sterimol/L: 22.6922

Surface and Volume Properties
Accessible surface: 673.048	Positive charged surface: 353.375	Negative charged surface: 319.673	Volume: 353.625
Hydrophobic surface: 547.65	Hydrophilic surface: 125.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.