MMsINC Database Search


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MMsINC code: MMs02819185

Type: Neutral
Formula: C₉H₁₂N₆

SMILES:

n1nnc2n(cnc2c1N)C1CCCC1

InChI:

InChI=1/C9H12N6/c10-8-7-9(13-14-12-8)15(5-11-7)6-3-1-2-4-6/h5-6H,1-4H2,(H2,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1809 kcal/mol

Physical Properties
Molecular Weight: 204.237 g/mol	logS: -1.70609	SlogP: 1.0141	Reactive groups: 0

Topological Properties
Globularity: 0.0996524	Sterimol/B1: 2.22606	Sterimol/B2: 3.23977	Sterimol/B3: 3.60357
Sterimol/B4: 5.3069	Sterimol/L: 12.4594

Surface and Volume Properties
Accessible surface: 388.153	Positive charged surface: 254.955	Negative charged surface: 103.662	Volume: 187.75
Hydrophobic surface: 250.547	Hydrophilic surface: 137.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.