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MMsINC code: MMs00415419

Type: Neutral
Formula: C₁₇H₂₁N₇O

SMILES:

O1CCN(CC1)CCNc1ncnc2n(nnc12)Cc1ccccc1

InChI:

InChI=1/C17H21N7O/c1-2-4-14(5-3-1)12-24-17-15(21-22-24)16(19-13-20-17)18-6-7-23-8-10-25-11-9-23/h1-5,13H,6-12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1837 kcal/mol

Physical Properties
Molecular Weight: 339.403 g/mol	logS: -2.78302	SlogP: 1.2801	Reactive groups: 0

Topological Properties
Globularity: 0.0548767	Sterimol/B1: 2.35666	Sterimol/B2: 3.27779	Sterimol/B3: 5.50542
Sterimol/B4: 5.81949	Sterimol/L: 18.4403

Surface and Volume Properties
Accessible surface: 615.099	Positive charged surface: 456.735	Negative charged surface: 158.364	Volume: 322.875
Hydrophobic surface: 465.315	Hydrophilic surface: 149.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00415420
ASINEX-ZINC04966654