MMsINC Database Search


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MMsINC code: MMs01974259

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1cnc2c(cccc2)c1Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16N4/c1-20(2)13-9-7-12(8-10-13)19-16-14-5-3-4-6-15(14)17-11-18-16/h3-11H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8805 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -3.99341	SlogP: 3.4394	Reactive groups: 0

Topological Properties
Globularity: 0.0206762	Sterimol/B1: 2.24037	Sterimol/B2: 3.39745	Sterimol/B3: 3.42703
Sterimol/B4: 5.45321	Sterimol/L: 16.498

Surface and Volume Properties
Accessible surface: 500.551	Positive charged surface: 352.977	Negative charged surface: 142.394	Volume: 265.5
Hydrophobic surface: 428.31	Hydrophilic surface: 72.241

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.