MMsINC Database Search


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MMsINC code: MMs03240848

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1nn(c2c1cccc2)C1CCN(c2c1cccc2)C

InChI:

InChI=1/C16H16N4/c1-19-11-10-15(12-6-2-4-8-14(12)19)20-16-9-5-3-7-13(16)17-18-20/h2-9,15H,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.198 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -3.09659	SlogP: 2.9561	Reactive groups: 0

Topological Properties
Globularity: 0.0986124	Sterimol/B1: 3.45787	Sterimol/B2: 3.62656	Sterimol/B3: 4.21409
Sterimol/B4: 6.34221	Sterimol/L: 14.1234

Surface and Volume Properties
Accessible surface: 473.2	Positive charged surface: 293.844	Negative charged surface: 179.355	Volume: 260.875
Hydrophobic surface: 411.894	Hydrophilic surface: 61.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.