MMsINC Database Search


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MMsINC code: MMs02815790

Type: Neutral
Formula: C₁₂H₁₆N₄

SMILES:

n1c(N)c2c(nc1N(CC)CC)cccc2

InChI:

InChI=1/C12H16N4/c1-3-16(4-2)12-14-10-8-6-5-7-9(10)11(13)15-12/h5-8H,3-4H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.642 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -3.35013	SlogP: 2.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0753657	Sterimol/B1: 2.17151	Sterimol/B2: 3.12224	Sterimol/B3: 4.17041
Sterimol/B4: 6.42802	Sterimol/L: 12.1978

Surface and Volume Properties
Accessible surface: 442.186	Positive charged surface: 305.853	Negative charged surface: 131.155	Volume: 224.75
Hydrophobic surface: 299.895	Hydrophilic surface: 142.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.