MMsINC Database Search


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MMsINC code: MMs03429402

Type: Neutral
Formula: C₁₇H₂₂ClN₇

SMILES:

Clc1ccc(cc1N=NN1CCCCC1)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C17H22ClN7/c1-2-13-15(16(19)22-17(20)21-13)11-6-7-12(18)14(10-11)23-24-25-8-4-3-5-9-25/h6-7,10H,2-5,8-9H2,1H3,(H4,19,20,21,22)/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5528 kcal/mol

Physical Properties
Molecular Weight: 359.865 g/mol	logS: -4.91429	SlogP: 4.00837	Reactive groups: 0

Topological Properties
Globularity: 0.134378	Sterimol/B1: 2.26405	Sterimol/B2: 5.34321	Sterimol/B3: 5.66778
Sterimol/B4: 7.31728	Sterimol/L: 15.9763

Surface and Volume Properties
Accessible surface: 626.015	Positive charged surface: 433.479	Negative charged surface: 191.155	Volume: 337.5
Hydrophobic surface: 438.946	Hydrophilic surface: 187.069

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.