MMsINC Database Search


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MMsINC code: MMs02320476

Type: Neutral
Formula: C₁₃H₂₀ClN₅O₂

SMILES:

ClCCN(CCn1c2c(nc1)N(C)C(=O)N(C)C2=O)CC

InChI:

InChI=1/C13H20ClN5O2/c1-4-18(6-5-14)7-8-19-9-15-11-10(19)12(20)17(3)13(21)16(11)2/h9H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.65737 kcal/mol

Physical Properties
Molecular Weight: 313.789 g/mol	logS: -1.67871	SlogP: 1.352	Reactive groups: 1

Topological Properties
Globularity: 0.0805558	Sterimol/B1: 2.4252	Sterimol/B2: 4.13931	Sterimol/B3: 5.28306
Sterimol/B4: 6.14674	Sterimol/L: 14.5311

Surface and Volume Properties
Accessible surface: 547.393	Positive charged surface: 400.157	Negative charged surface: 147.237	Volume: 286.875
Hydrophobic surface: 367.909	Hydrophilic surface: 179.484

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02320477
NCID-ZINC01687813