MMsINC Database Search


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MMsINC code: MMs03151810

Type: Neutral
Formula: C₁₇H₂₂N₆

SMILES:

n1c(N(C)C)cc(nc1N(C)C)N\N=C\C=C\c1ccccc1

InChI:

InChI=1/C17H22N6/c1-22(2)16-13-15(19-17(20-16)23(3)4)21-18-12-8-11-14-9-6-5-7-10-14/h5-13H,1-4H3,(H,19,20,21)/b11-8+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0575 kcal/mol

Physical Properties
Molecular Weight: 310.405 g/mol	logS: -3.49467	SlogP: 2.7197	Reactive groups: 0

Topological Properties
Globularity: 0.00590817	Sterimol/B1: 1.969	Sterimol/B2: 2.44132	Sterimol/B3: 2.62391
Sterimol/B4: 8.71669	Sterimol/L: 19.2362

Surface and Volume Properties
Accessible surface: 624.239	Positive charged surface: 482.747	Negative charged surface: 141.493	Volume: 323.75
Hydrophobic surface: 545.052	Hydrophilic surface: 79.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.