MMsINC Database Search


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MMsINC code: MMs01969267

Type: Neutral
Formula: C₁₇H₁₅ClN₆

SMILES:

Clc1ccccc1Cn1ncc2c1ncnc2-n1nc(cc1C)C

InChI:

InChI=1/C17H15ClN6/c1-11-7-12(2)24(22-11)17-14-8-21-23(16(14)19-10-20-17)9-13-5-3-4-6-15(13)18/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7911 kcal/mol

Physical Properties
Molecular Weight: 338.802 g/mol	logS: -4.82311	SlogP: 3.59694	Reactive groups: 0

Topological Properties
Globularity: 0.0794441	Sterimol/B1: 2.35356	Sterimol/B2: 3.75163	Sterimol/B3: 4.27968
Sterimol/B4: 7.82244	Sterimol/L: 15.2389

Surface and Volume Properties
Accessible surface: 568.523	Positive charged surface: 357.302	Negative charged surface: 205.685	Volume: 309.75
Hydrophobic surface: 490.503	Hydrophilic surface: 78.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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.