MMsINC Database Search


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MMsINC code: MMs01233478

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(N)c2c(nc1Nc1cc(ccc1C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8697 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -5.02301	SlogP: 3.57244	Reactive groups: 0

Topological Properties
Globularity: 0.0424186	Sterimol/B1: 1.97671	Sterimol/B2: 2.52635	Sterimol/B3: 3.87587
Sterimol/B4: 7.59773	Sterimol/L: 14.3576

Surface and Volume Properties
Accessible surface: 495.654	Positive charged surface: 299.832	Negative charged surface: 190.815	Volume: 263.5
Hydrophobic surface: 392.779	Hydrophilic surface: 102.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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.