MMsINC Database Search


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MMsINC code: MMs00398906

Type: Neutral
Formula: C₁₇H₂₂N₆O

SMILES:

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

InChI:

InChI=1/C17H22N6O/c1-17(2,3)16-19-14(18-9-10-24)13-15(20-16)23(22-21-13)11-12-7-5-4-6-8-12/h4-8,24H,9-11H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4008 kcal/mol

Physical Properties
Molecular Weight: 326.404 g/mol	logS: -2.98871	SlogP: 2.2377	Reactive groups: 0

Topological Properties
Globularity: 0.128252	Sterimol/B1: 3.12433	Sterimol/B2: 3.63002	Sterimol/B3: 4.48363
Sterimol/B4: 8.28752	Sterimol/L: 15.0696

Surface and Volume Properties
Accessible surface: 594.564	Positive charged surface: 398.976	Negative charged surface: 195.589	Volume: 322.25
Hydrophobic surface: 396.255	Hydrophilic surface: 198.309

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.