MMsINC Database Search


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MMsINC code: MMs01834826

Type: Neutral
Formula: C₁₁H₂₀N₄O₂

SMILES:

O=C1NCCNC1CC(=O)N1CCN(CC1)C

InChI:

InChI=1/C11H20N4O2/c1-14-4-6-15(7-5-14)10(16)8-9-11(17)13-3-2-12-9/h9,12H,2-8H2,1H3,(H,13,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8972 kcal/mol

Physical Properties
Molecular Weight: 240.307 g/mol	logS: 0.32588	SlogP: -1.7615	Reactive groups: 0

Topological Properties
Globularity: 0.0875631	Sterimol/B1: 2.5453	Sterimol/B2: 3.73183	Sterimol/B3: 3.91989
Sterimol/B4: 4.58786	Sterimol/L: 14.67

Surface and Volume Properties
Accessible surface: 463.5	Positive charged surface: 408.572	Negative charged surface: 54.9277	Volume: 232.25
Hydrophobic surface: 353.541	Hydrophilic surface: 109.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01834827
IBS-ZINC02332336