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MMsINC code: MMs00314348

Type: Ionized
Formula: C₁₇H₁₆N₅O-

SMILES:

O=C(Nc1ccccc1)C(Cc1cc(ccc1)C)c1nnn[n-]1

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,(H2,18,19,20,21,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5607 kcal/mol

Physical Properties
Molecular Weight: 306.349 g/mol	logS: -3.40098	SlogP: 2.10219	Reactive groups: 0

Topological Properties
Globularity: 0.0770914	Sterimol/B1: 2.11067	Sterimol/B2: 2.40667	Sterimol/B3: 4.78846
Sterimol/B4: 7.99991	Sterimol/L: 16.6258

Surface and Volume Properties
Accessible surface: 559.228	Positive charged surface: 266.058	Negative charged surface: 293.17	Volume: 296.125
Hydrophobic surface: 432.897	Hydrophilic surface: 126.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs00314347
ASINEX-ZINC04169525