MMsINC Database Search


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MMsINC code: MMs00229221

Type: Neutral
Formula: C₁₈H₁₅ClN₆

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2NCc1cccnc1

InChI:

InChI=1/C18H15ClN6/c19-15-5-3-13(4-6-15)11-25-18-16(10-24-25)17(22-12-23-18)21-9-14-2-1-7-20-8-14/h1-8,10,12H,9,11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5415 kcal/mol

Physical Properties
Molecular Weight: 350.813 g/mol	logS: -4.34864	SlogP: 4.0679	Reactive groups: 0

Topological Properties
Globularity: 0.0842127	Sterimol/B1: 3.58952	Sterimol/B2: 3.65646	Sterimol/B3: 5.45926
Sterimol/B4: 5.84702	Sterimol/L: 18.1448

Surface and Volume Properties
Accessible surface: 604.382	Positive charged surface: 390.995	Negative charged surface: 207.875	Volume: 323.875
Hydrophobic surface: 498.946	Hydrophilic surface: 105.436

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.