MMsINC Database Search


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MMsINC code: MMs00292740

Type: Neutral
Formula: C₈H₁₂N₄

SMILES:

n1c(N)c2CCCCc2nc1N

InChI:

InChI=1/C8H12N4/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H2,(H4,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.2318 kcal/mol

Physical Properties
Molecular Weight: 164.212 g/mol	logS: -1.73131	SlogP: 0.51974	Reactive groups: 0

Topological Properties
Globularity: 0.0647526	Sterimol/B1: 2.54717	Sterimol/B2: 3.34944	Sterimol/B3: 4.36317
Sterimol/B4: 4.36755	Sterimol/L: 10.6847

Surface and Volume Properties
Accessible surface: 353.655	Positive charged surface: 277.627	Negative charged surface: 76.0283	Volume: 160.125
Hydrophobic surface: 178.099	Hydrophilic surface: 175.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.