MMsINC Database Search


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MMsINC code: MMs03429401

Type: Neutral
Formula: C₁₆H₂₀ClN₇

SMILES:

Clc1ccc(cc1N=NN1CCCC1)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C16H20ClN7/c1-2-12-14(15(18)21-16(19)20-12)10-5-6-11(17)13(9-10)22-23-24-7-3-4-8-24/h5-6,9H,2-4,7-8H2,1H3,(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)=45.7584 kcal/mol

Physical Properties
Molecular Weight: 345.838 g/mol	logS: -4.71252	SlogP: 3.61827	Reactive groups: 0

Topological Properties
Globularity: 0.12761	Sterimol/B1: 2.15808	Sterimol/B2: 5.17431	Sterimol/B3: 5.84425
Sterimol/B4: 6.93885	Sterimol/L: 16.0527

Surface and Volume Properties
Accessible surface: 611.211	Positive charged surface: 421.841	Negative charged surface: 187.988	Volume: 320.625
Hydrophobic surface: 423.816	Hydrophilic surface: 187.395

Pharmacophoric Properties
Hydrogen bond donors: 2	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.