MMsINC Database Search


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MMsINC code: MMs01834824

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8306 kcal/mol

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

Topological Properties
Globularity: 0.0502848	Sterimol/B1: 2.83025	Sterimol/B2: 3.6307	Sterimol/B3: 3.68573
Sterimol/B4: 4.3838	Sterimol/L: 15.1251

Surface and Volume Properties
Accessible surface: 460.471	Positive charged surface: 404.352	Negative charged surface: 56.1191	Volume: 234.75
Hydrophobic surface: 348.653	Hydrophilic surface: 111.818

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

MMs01834825
IBS-ZINC02332334