MMsINC Database Search


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MMsINC code: MMs03257445

Type: Neutral
Formula: C₁₃H₁₄N₆

SMILES:

[nH]1c2c(nc1N\N=C\c1cn(nc1C)C)cccc2

InChI:

InChI=1/C13H14N6/c1-9-10(8-19(2)18-9)7-14-17-13-15-11-5-3-4-6-12(11)16-13/h3-8H,1-2H3,(H2,15,16,17)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9349 kcal/mol

Physical Properties
Molecular Weight: 254.297 g/mol	logS: -2.67179	SlogP: 2.41002	Reactive groups: 0

Topological Properties
Globularity: 0.00518536	Sterimol/B1: 2.41607	Sterimol/B2: 2.51208	Sterimol/B3: 2.51232
Sterimol/B4: 5.85574	Sterimol/L: 17.2152

Surface and Volume Properties
Accessible surface: 513.734	Positive charged surface: 354.769	Negative charged surface: 158.965	Volume: 249.25
Hydrophobic surface: 375.137	Hydrophilic surface: 138.597

Pharmacophoric Properties
Hydrogen bond donors: 3	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.