MMsINC Database Search


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MMsINC code: MMs02739188

Type: Neutral
Formula: C₁₇H₂₄ClN₇O

SMILES:

Clc1ccc(cc1N=NN(CCC)CCO)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C17H24ClN7O/c1-3-7-25(8-9-26)24-23-14-10-11(5-6-12(14)18)15-13(4-2)21-17(20)22-16(15)19/h5-6,10,26H,3-4,7-9H2,1-2H3,(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)=50.7514 kcal/mol

Physical Properties
Molecular Weight: 377.88 g/mol	logS: -4.48658	SlogP: 3.22677	Reactive groups: 0

Topological Properties
Globularity: 0.161643	Sterimol/B1: 2.10616	Sterimol/B2: 4.5547	Sterimol/B3: 5.40907
Sterimol/B4: 9.81669	Sterimol/L: 14.8487

Surface and Volume Properties
Accessible surface: 658.988	Positive charged surface: 472.794	Negative charged surface: 185.354	Volume: 358
Hydrophobic surface: 412.556	Hydrophilic surface: 246.432

Pharmacophoric Properties
Hydrogen bond donors: 3	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.