MMsINC Database Search


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MMsINC code: MMs03233202

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c2c(n(CC)c1\C=N\c1ncc(cc1)C)cccc2

InChI:

InChI=1/C16H16N4/c1-3-20-14-7-5-4-6-13(14)19-16(20)11-18-15-9-8-12(2)10-17-15/h4-11H,3H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2803 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -2.99595	SlogP: 3.77662	Reactive groups: 0

Topological Properties
Globularity: 0.0168397	Sterimol/B1: 2.08292	Sterimol/B2: 2.55421	Sterimol/B3: 3.43194
Sterimol/B4: 7.65149	Sterimol/L: 16.8514

Surface and Volume Properties
Accessible surface: 524.944	Positive charged surface: 338.602	Negative charged surface: 186.341	Volume: 269.875
Hydrophobic surface: 443.42	Hydrophilic surface: 81.524

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.