MMsINC Database Search


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MMsINC code: MMs03210877

Type: Neutral
Formula: C₁₃H₂₁N₅O

SMILES:

OCC(n1c2ncnc(N)c2nc1)CCCCCC

InChI:

InChI=1/C13H21N5O/c1-2-3-4-5-6-10(7-19)18-9-17-11-12(14)15-8-16-13(11)18/h8-10,19H,2-7H2,1H3,(H2,14,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5497 kcal/mol

Physical Properties
Molecular Weight: 263.345 g/mol	logS: -3.78541	SlogP: 2.0078	Reactive groups: 0

Topological Properties
Globularity: 0.120038	Sterimol/B1: 3.5286	Sterimol/B2: 3.90831	Sterimol/B3: 4.48767
Sterimol/B4: 8.12064	Sterimol/L: 14.2244

Surface and Volume Properties
Accessible surface: 529.243	Positive charged surface: 424.689	Negative charged surface: 104.554	Volume: 266.125
Hydrophobic surface: 300.64	Hydrophilic surface: 228.603

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: no related molecules available.