MMsINC Database Search


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MMsINC code: MMs02614416

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

OCCCNc1nc(nc(c1)-c1cccnc1)C

InChI:

InChI=1/C13H16N4O/c1-10-16-12(11-4-2-5-14-9-11)8-13(17-10)15-6-3-7-18/h2,4-5,8-9,18H,3,6-7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9585 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -1.52402	SlogP: 1.64132	Reactive groups: 0

Topological Properties
Globularity: 0.0157458	Sterimol/B1: 2.2004	Sterimol/B2: 2.37568	Sterimol/B3: 2.51211
Sterimol/B4: 9.51432	Sterimol/L: 15.2339

Surface and Volume Properties
Accessible surface: 503.587	Positive charged surface: 371.392	Negative charged surface: 126.603	Volume: 244.875
Hydrophobic surface: 366.746	Hydrophilic surface: 136.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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.