MMsINC Database Search


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MMsINC code: MMs02127067

Type: Neutral
Formula: C₁₇H₁₃ClN₆

SMILES:

Clc1ccc(-n2nnnc2-c2cnn(c2C)-c2ccccc2)cc1

InChI:

InChI=1/C17H13ClN6/c1-12-16(11-19-23(12)14-5-3-2-4-6-14)17-20-21-22-24(17)15-9-7-13(18)8-10-15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.251 kcal/mol

Physical Properties
Molecular Weight: 336.786 g/mol	logS: -4.94058	SlogP: 3.47682	Reactive groups: 0

Topological Properties
Globularity: 0.0923007	Sterimol/B1: 2.99684	Sterimol/B2: 3.42637	Sterimol/B3: 4.49573
Sterimol/B4: 7.91414	Sterimol/L: 15.6722

Surface and Volume Properties
Accessible surface: 556.267	Positive charged surface: 230.965	Negative charged surface: 291.527	Volume: 303
Hydrophobic surface: 497.537	Hydrophilic surface: 58.73

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.