MMsINC Database Search


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MMsINC code: MMs00398910

Type: Neutral
Formula: C₁₇H₂₂N₆O

SMILES:

OCCNc1nc(nc2n(nnc12)Cc1ccccc1)CC(C)C

InChI:

InChI=1/C17H22N6O/c1-12(2)10-14-19-16(18-8-9-24)15-17(20-14)23(22-21-15)11-13-6-4-3-5-7-13/h3-7,12,24H,8-11H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6832 kcal/mol

Physical Properties
Molecular Weight: 326.404 g/mol	logS: -3.61561	SlogP: 2.13867	Reactive groups: 0

Topological Properties
Globularity: 0.121343	Sterimol/B1: 3.45209	Sterimol/B2: 3.76876	Sterimol/B3: 4.44946
Sterimol/B4: 7.8724	Sterimol/L: 15.1221

Surface and Volume Properties
Accessible surface: 590.232	Positive charged surface: 411.159	Negative charged surface: 179.073	Volume: 323.5
Hydrophobic surface: 410.465	Hydrophilic surface: 179.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.