MMsINC Database Search


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MMsINC code: MMs00354565

Type: Neutral
Formula: C₁₈H₂₀N₆

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1N\N=C(/C)\c1ccccc1)C

InChI:

InChI=1/C18H20N6/c1-12-10-13(2)24(23-12)18-11-17(19-15(4)20-18)22-21-14(3)16-8-6-5-7-9-16/h5-11H,1-4H3,(H,19,20,22)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.359 kcal/mol

Physical Properties
Molecular Weight: 320.4 g/mol	logS: -3.61143	SlogP: 3.42366	Reactive groups: 0

Topological Properties
Globularity: 0.0131681	Sterimol/B1: 2.38326	Sterimol/B2: 2.51662	Sterimol/B3: 3.83888
Sterimol/B4: 8.36413	Sterimol/L: 18.3771

Surface and Volume Properties
Accessible surface: 620.729	Positive charged surface: 380.24	Negative charged surface: 240.488	Volume: 324.375
Hydrophobic surface: 538.719	Hydrophilic surface: 82.01

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.