MMsINC Database Search


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MMsINC code: MMs00362588

Type: Neutral
Formula: C₁₆H₁₆N₆

SMILES:

n1cnc(-n2nc(cc2C)C)cc1N\N=C\c1ccccc1

InChI:

InChI=1/C16H16N6/c1-12-8-13(2)22(21-12)16-9-15(17-11-18-16)20-19-10-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,17,18,20)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6217 kcal/mol

Physical Properties
Molecular Weight: 292.346 g/mol	logS: -3.31298	SlogP: 2.72514	Reactive groups: 0

Topological Properties
Globularity: 0.00834631	Sterimol/B1: 2.39196	Sterimol/B2: 2.51678	Sterimol/B3: 3.45496
Sterimol/B4: 7.14325	Sterimol/L: 18.5371

Surface and Volume Properties
Accessible surface: 578.041	Positive charged surface: 373.573	Negative charged surface: 204.468	Volume: 289.375
Hydrophobic surface: 452.194	Hydrophilic surface: 125.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.