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MMsINC code: MMs00314347

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(Nc1ccccc1)C(Cc1cc(ccc1)C)c1[nH]nnn1

InChI:

InChI=1/C17H17N5O/c1-12-6-5-7-13(10-12)11-15(16-19-21-22-20-16)17(23)18-14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H,18,23)(H,19,20,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5196 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.37659	SlogP: 2.47309	Reactive groups: 0

Topological Properties
Globularity: 0.0523878	Sterimol/B1: 2.121	Sterimol/B2: 2.12884	Sterimol/B3: 4.3725
Sterimol/B4: 7.77727	Sterimol/L: 16.3804

Surface and Volume Properties
Accessible surface: 550.803	Positive charged surface: 291.452	Negative charged surface: 228.208	Volume: 294.875
Hydrophobic surface: 455.667	Hydrophilic surface: 95.136

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00314348
ASINEX-ZINC04169525