MMsINC Database Search


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MMsINC code: MMs00612973

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(cc(nc1C)-n1nc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C16H16N4/c1-11-9-12(2)20(19-11)16-10-15(17-13(3)18-16)14-7-5-4-6-8-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1781 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -3.76716	SlogP: 3.25456	Reactive groups: 0

Topological Properties
Globularity: 0.0250444	Sterimol/B1: 2.31506	Sterimol/B2: 2.54004	Sterimol/B3: 3.81404
Sterimol/B4: 8.85922	Sterimol/L: 14.409

Surface and Volume Properties
Accessible surface: 527.899	Positive charged surface: 309.718	Negative charged surface: 212.44	Volume: 270.875
Hydrophobic surface: 474.347	Hydrophilic surface: 53.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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.