MMsINC Database Search


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MMsINC code: MMs00328366

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O1CCCC1CNc1nc(nc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C17H20N6O/c1-12-19-16(18-10-14-8-5-9-24-14)15-17(20-12)23(22-21-15)11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8181 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -3.28096	SlogP: 2.43532	Reactive groups: 0

Topological Properties
Globularity: 0.0642843	Sterimol/B1: 1.969	Sterimol/B2: 3.49314	Sterimol/B3: 4.51688
Sterimol/B4: 7.76806	Sterimol/L: 17.5426

Surface and Volume Properties
Accessible surface: 600.666	Positive charged surface: 420.153	Negative charged surface: 180.513	Volume: 313.875
Hydrophobic surface: 488.166	Hydrophilic surface: 112.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.