MMsINC Database Search


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MMsINC code: MMs03454348

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

OCC1(CC(n2c3ncnc(N)c3nc2)C1)CO

InChI:

InChI=1/C11H15N5O2/c12-9-8-10(14-5-13-9)16(6-15-8)7-1-11(2-7,3-17)4-18/h5-7,17-18H,1-4H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9959 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.49628	SlogP: -0.1901	Reactive groups: 0

Topological Properties
Globularity: 0.109059	Sterimol/B1: 2.43306	Sterimol/B2: 2.75342	Sterimol/B3: 3.99721
Sterimol/B4: 6.22925	Sterimol/L: 13.5094

Surface and Volume Properties
Accessible surface: 441.601	Positive charged surface: 287.695	Negative charged surface: 66.932	Volume: 225.125
Hydrophobic surface: 204.912	Hydrophilic surface: 236.689

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.