MMsINC Database Search


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MMsINC code: MMs01733650

Type: Neutral
Formula: C₁₀H₁₄N₆O

SMILES:

O=C1NC(=Nc2[nH]c(nc12)N1CCCCC1)N

InChI:

InChI=1/C10H14N6O/c11-9-13-7-6(8(17)15-9)12-10(14-7)16-4-2-1-3-5-16/h1-5H2,(H4,11,12,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0162 kcal/mol

Physical Properties
Molecular Weight: 234.263 g/mol	logS: -2.49036	SlogP: 0.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0329331	Sterimol/B1: 2.5787	Sterimol/B2: 3.43716	Sterimol/B3: 3.59006
Sterimol/B4: 4.48203	Sterimol/L: 14.447

Surface and Volume Properties
Accessible surface: 434.814	Positive charged surface: 322.847	Negative charged surface: 111.967	Volume: 208.5
Hydrophobic surface: 215.785	Hydrophilic surface: 219.029

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.