MMsINC Database Search


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MMsINC code: MMs02739186

Type: Neutral
Formula: C₁₆H₂₀ClN₇O

SMILES:

Clc1ccc(cc1N=NN1CCOCC1)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C16H20ClN7O/c1-2-12-14(15(18)21-16(19)20-12)10-3-4-11(17)13(9-10)22-23-24-5-7-25-8-6-24/h3-4,9H,2,5-8H2,1H3,(H4,18,19,20,21)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2168 kcal/mol

Physical Properties
Molecular Weight: 361.837 g/mol	logS: -4.45162	SlogP: 2.85467	Reactive groups: 0

Topological Properties
Globularity: 0.147213	Sterimol/B1: 2.2446	Sterimol/B2: 5.34609	Sterimol/B3: 5.44622
Sterimol/B4: 7.24896	Sterimol/L: 15.7682

Surface and Volume Properties
Accessible surface: 620.544	Positive charged surface: 439.794	Negative charged surface: 179.38	Volume: 328.5
Hydrophobic surface: 420.849	Hydrophilic surface: 199.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.