MMsINC Database Search


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MMsINC code: MMs01897485

Type: Neutral
Formula: C₁₆H₁₆N₆

SMILES:

[nH]1ncc(\C=N\Nc2nc(cc(n2)C)C)c1-c1ccccc1

InChI:

InChI=1/C16H16N6/c1-11-8-12(2)20-16(19-11)22-18-10-14-9-17-21-15(14)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,21)(H,19,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9769 kcal/mol

Physical Properties
Molecular Weight: 292.346 g/mol	logS: -3.96951	SlogP: 2.92954	Reactive groups: 0

Topological Properties
Globularity: 0.0520863	Sterimol/B1: 2.54284	Sterimol/B2: 3.04135	Sterimol/B3: 4.27068
Sterimol/B4: 7.25824	Sterimol/L: 14.8128

Surface and Volume Properties
Accessible surface: 510.971	Positive charged surface: 347.254	Negative charged surface: 163.716	Volume: 285
Hydrophobic surface: 382.099	Hydrophilic surface: 128.872

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.