MMsINC Database Search


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MMsINC code: MMs01299723

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c2c(n(\N=C\c3ccc(N(C)C)cc3)c1)cccc2

InChI:

InChI=1/C16H16N4/c1-19(2)14-9-7-13(8-10-14)11-18-20-12-17-15-5-3-4-6-16(15)20/h3-12H,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6662 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -3.63314	SlogP: 2.9845	Reactive groups: 0

Topological Properties
Globularity: 0.00442925	Sterimol/B1: 2.37649	Sterimol/B2: 2.52115	Sterimol/B3: 3.86293
Sterimol/B4: 5.05271	Sterimol/L: 17.3616

Surface and Volume Properties
Accessible surface: 521.876	Positive charged surface: 352.111	Negative charged surface: 169.766	Volume: 270
Hydrophobic surface: 470.955	Hydrophilic surface: 50.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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.