MMsINC Database Search


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MMsINC code: MMs02658169

Type: Neutral
Formula: C₁₂H₁₆N₄

SMILES:

[nH]1nc(N)c2cc3CC(CCc3nc12)(C)C

InChI:

InChI=1/C12H16N4/c1-12(2)4-3-9-7(6-12)5-8-10(13)15-16-11(8)14-9/h5H,3-4,6H2,1-2H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2171 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -3.79791	SlogP: 2.05494	Reactive groups: 0

Topological Properties
Globularity: 0.0873091	Sterimol/B1: 2.62304	Sterimol/B2: 2.98033	Sterimol/B3: 3.89945
Sterimol/B4: 5.37544	Sterimol/L: 12.7651

Surface and Volume Properties
Accessible surface: 419.096	Positive charged surface: 299.517	Negative charged surface: 114.017	Volume: 215.125
Hydrophobic surface: 234.291	Hydrophilic surface: 184.805

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.