MMsINC Database Search


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MMsINC code: MMs03240654

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1nn(c2c1cccc2)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16N4/c1-19(2)14-9-7-13(8-10-14)11-12-20-16-6-4-3-5-15(16)17-18-20/h3-12H,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.082 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -3.01855	SlogP: 3.1252	Reactive groups: 0

Topological Properties
Globularity: 0.00443723	Sterimol/B1: 2.37521	Sterimol/B2: 2.51416	Sterimol/B3: 3.79316
Sterimol/B4: 4.88232	Sterimol/L: 17.4147

Surface and Volume Properties
Accessible surface: 516.748	Positive charged surface: 300.053	Negative charged surface: 216.695	Volume: 269.625
Hydrophobic surface: 459.018	Hydrophilic surface: 57.73

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.