MMsINC Database Search


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MMsINC code: MMs03086195

Type: Neutral
Formula: C₁₃H₁₆N₆O

SMILES:

OCC/1C\C\1=C\n1c2nc(nc(NC3CC3)c2nc1)N

InChI:

InChI=1/C13H16N6O/c14-13-17-11(16-9-1-2-9)10-12(18-13)19(6-15-10)4-7-3-8(7)5-20/h4,6,8-9,20H,1-3,5H2,(H3,14,16,17,18)/b7-4-/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.354 kcal/mol

Physical Properties
Molecular Weight: 272.312 g/mol	logS: -2.21553	SlogP: 0.8359	Reactive groups: 0

Topological Properties
Globularity: 0.0327019	Sterimol/B1: 2.60447	Sterimol/B2: 3.34632	Sterimol/B3: 3.85673
Sterimol/B4: 6.51313	Sterimol/L: 15.0311

Surface and Volume Properties
Accessible surface: 531.257	Positive charged surface: 377.916	Negative charged surface: 153.341	Volume: 260.75
Hydrophobic surface: 281.419	Hydrophilic surface: 249.838

Pharmacophoric Properties
Hydrogen bond donors: 3	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.