MMsINC Database Search


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MMsINC code: MMs00595941

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0389 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -4.37874	SlogP: 3.25456	Reactive groups: 0

Topological Properties
Globularity: 0.0275989	Sterimol/B1: 2.52666	Sterimol/B2: 4.06343	Sterimol/B3: 4.60428
Sterimol/B4: 6.38714	Sterimol/L: 15.2987

Surface and Volume Properties
Accessible surface: 522.157	Positive charged surface: 308.081	Negative charged surface: 208.593	Volume: 270.375
Hydrophobic surface: 478.339	Hydrophilic surface: 43.818

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.