MMsINC Database Search


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MMsINC code: MMs00338491

Type: Neutral
Formula: C₁₉H₂₂N₆

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1N\N=C(\C)/c1ccc(cc1)C)C

InChI:

InChI=1/C19H22N6/c1-12-6-8-17(9-7-12)15(4)22-23-18-11-19(21-16(5)20-18)25-14(3)10-13(2)24-25/h6-11H,1-5H3,(H,20,21,23)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8975 kcal/mol

Physical Properties
Molecular Weight: 334.427 g/mol	logS: -4.08535	SlogP: 3.73208	Reactive groups: 0

Topological Properties
Globularity: 0.0119171	Sterimol/B1: 2.95362	Sterimol/B2: 3.03846	Sterimol/B3: 4.66947
Sterimol/B4: 5.84294	Sterimol/L: 19.569

Surface and Volume Properties
Accessible surface: 652.882	Positive charged surface: 406.649	Negative charged surface: 246.232	Volume: 341.125
Hydrophobic surface: 573.598	Hydrophilic surface: 79.284

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.