MMsINC Database Search


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MMsINC code: MMs02085650

Type: Neutral
Formula: C₁₃H₁₇ClN₆

SMILES:

Clc1ccccc1Nc1nc(nc(n1)NCC)NCC

InChI:

InChI=1/C13H17ClN6/c1-3-15-11-18-12(16-4-2)20-13(19-11)17-10-8-6-5-7-9(10)14/h5-8H,3-4H2,1-2H3,(H3,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.6708 kcal/mol

Physical Properties
Molecular Weight: 292.774 g/mol	logS: -4.85737	SlogP: 3.1322	Reactive groups: 0

Topological Properties
Globularity: 0.033518	Sterimol/B1: 2.03677	Sterimol/B2: 3.07241	Sterimol/B3: 3.20706
Sterimol/B4: 10.4893	Sterimol/L: 15.0362

Surface and Volume Properties
Accessible surface: 542.52	Positive charged surface: 354.263	Negative charged surface: 188.257	Volume: 276.875
Hydrophobic surface: 377.692	Hydrophilic surface: 164.828

Pharmacophoric Properties
Hydrogen bond donors: 3	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.